# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ml_miniatura_10_02
_audit_block_doi                 10.5517/ccdc.csd.cc297cyw
_database_code_depnum_ccdc_archive 'CCDC 2122258'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC03342A 2022
loop_
_audit_author_name
_audit_author_address
'Roman Luboradzki'
;Institute of Physical Chemistry PAS
Poland
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H46 Cl2 N2 O2'
_chemical_formula_weight         717.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6461(2)
_cell_length_b                   14.5796(3)
_cell_length_c                   15.3848(3)
_cell_angle_alpha                99.024(2)
_cell_angle_beta                 95.585(2)
_cell_angle_gamma                104.779(2)
_cell_volume                     1832.73(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    22446
_cell_measurement_theta_min      3.1790
_cell_measurement_theta_max      70.7100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_min  0.72302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32944
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         70.59
_reflns_number_total             6987
_reflns_number_gt                6783
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0617P)²+0.8404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6987
_refine_ls_number_parameters     501
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.50882(16) 0.84598(10) 0.32469(9) 0.0190(3) Uani 1 1 d . . .
C2 C 0.57620(16) 0.89088(9) 0.25262(9) 0.0176(3) Uani 1 1 d . . .
C3 C 0.50216(15) 0.85565(9) 0.16350(9) 0.0157(3) Uani 1 1 d . . .
C4 C 0.36003(15) 0.77775(9) 0.14202(9) 0.0169(3) Uani 1 1 d . . .
C5 C 0.28547(16) 0.73287(10) 0.21256(9) 0.0183(3) Uani 1 1 d . . .
C6 C 0.71683(16) 0.96582(10) 0.27212(9) 0.0193(3) Uani 1 1 d . . .
H6 H 0.7662 0.9875 0.3308 0.023 Uiso 1 1 calc R . .
C7 C 0.78587(16) 1.00944(9) 0.20578(9) 0.0184(3) Uani 1 1 d . . .
H7 H 0.8800 1.0602 0.2205 0.022 Uiso 1 1 calc R . .
C8 C 0.71485(15) 0.97753(9) 0.11736(9) 0.0155(3) Uani 1 1 d . . .
C9 C 0.57305(15) 0.89697(9) 0.09374(9) 0.0157(3) Uani 1 1 d . . .
C10 C 0.50349(15) 0.85528(9) 0.00348(9) 0.0161(3) Uani 1 1 d . . .
C11 C 0.36208(15) 0.77999(9) -0.01419(9) 0.0173(3) Uani 1 1 d . . .
H11 H 0.3141 0.7547 -0.0728 0.021 Uiso 1 1 calc R . .
C12 C 0.29106(15) 0.74176(9) 0.05446(9) 0.0178(3) Uani 1 1 d . . .
H12 H 0.1962 0.6915 0.0412 0.021 Uiso 1 1 calc R . .
C13 C 0.90305(15) 1.10243(9) 0.04728(9) 0.0163(3) Uani 1 1 d . . .
C14 C 0.98374(16) 1.18011(9) 0.11473(9) 0.0189(3) Uani 1 1 d . . .
H14 H 0.9660 1.1801 0.1734 0.023 Uiso 1 1 calc R . .
C15 C 1.09121(16) 1.25746(9) 0.09178(9) 0.0200(3) Uani 1 1 d . . .
H15 H 1.1454 1.3097 0.1366 0.024 Uiso 1 1 calc R . .
C16 C 1.12263(15) 1.26112(9) 0.00437(9) 0.0181(3) Uani 1 1 d . . .
C17 C 1.04026(15) 1.18279(9) -0.06240(9) 0.0173(3) Uani 1 1 d . . .
H17 H 1.0592 1.1829 -0.1209 0.021 Uiso 1 1 calc R . .
C18 C 0.92933(15) 1.10421(9) -0.04161(9) 0.0162(3) Uani 1 1 d . . .
C19 C 0.81328(15) 1.01977(9) -0.09699(9) 0.0160(3) Uani 1 1 d . . .
C20 C 0.77812(16) 0.97977(10) -0.18730(9) 0.0183(3) Uani 1 1 d . . .
H20 H 0.8373 1.0098 -0.2274 0.022 Uiso 1 1 calc R . .
C21 C 0.65317(16) 0.89396(10) -0.21811(9) 0.0197(3) Uani 1 1 d . A .
C22 C 0.55898(16) 0.85308(10) -0.15739(9) 0.0187(3) Uani 1 1 d . . .
H22 H 0.4727 0.7984 -0.1784 0.022 Uiso 1 1 calc R . .
C23 C 0.59061(15) 0.89199(9) -0.06607(9) 0.0164(3) Uani 1 1 d . . .
C24 C 0.72146(15) 0.97280(9) -0.03907(8) 0.0159(3) Uani 1 1 d . . .
C25 C 1.23815(16) 1.35290(9) -0.01369(9) 0.0201(3) Uani 1 1 d . . .
C26 C 1.39714(17) 1.37821(10) 0.05030(11) 0.0270(3) Uani 1 1 d . . .
H26A H 1.3756 1.3897 0.1105 0.041 Uiso 1 1 calc R . .
H26B H 1.4700 1.4352 0.0387 0.041 Uiso 1 1 calc R . .
H26C H 1.4451 1.3255 0.0417 0.041 Uiso 1 1 calc R . .
C27 C 1.15968(17) 1.43671(10) 0.00250(10) 0.0241(3) Uani 1 1 d . . .
H27A H 1.0643 1.4234 -0.0401 0.036 Uiso 1 1 calc R . .
H27B H 1.2348 1.4956 -0.0037 0.036 Uiso 1 1 calc R . .
H27C H 1.1311 1.4433 0.0615 0.036 Uiso 1 1 calc R . .
C28 C 1.2750(2) 1.34055(11) -0.10927(10) 0.0295(3) Uani 1 1 d . . .
H28A H 1.3176 1.2859 -0.1215 0.044 Uiso 1 1 calc R . .
H28B H 1.3530 1.3977 -0.1169 0.044 Uiso 1 1 calc R . .
H28C H 1.1774 1.3303 -0.1495 0.044 Uiso 1 1 calc R . .
C29 C 0.62086(17) 0.84505(11) -0.31671(9) 0.0234(3) Uani 1 1 d . . .
C30 C 0.5347(6) 0.8998(4) -0.37003(19) 0.0640(13) Uani 0.686(6) 1 d PU A 1
H30A H 0.4314 0.8973 -0.3510 0.096 Uiso 0.686(6) 1 calc PR A 1
H30B H 0.5194 0.8712 -0.4319 0.096 Uiso 0.686(6) 1 calc PR A 1
H30C H 0.5981 0.9659 -0.3612 0.096 Uiso 0.686(6) 1 calc PR A 1
C31 C 0.7839(3) 0.8471(3) -0.3533(2) 0.0401(8) Uani 0.686(6) 1 d PU A 1
H31A H 0.8467 0.9129 -0.3477 0.060 Uiso 0.686(6) 1 calc PR A 1
H31B H 0.7621 0.8162 -0.4147 0.060 Uiso 0.686(6) 1 calc PR A 1
H31C H 0.8430 0.8136 -0.3198 0.060 Uiso 0.686(6) 1 calc PR A 1
C32 C 0.5308(7) 0.7384(3) -0.3322(3) 0.0721(18) Uani 0.686(6) 1 d PU A 1
H32A H 0.5830 0.7072 -0.2925 0.108 Uiso 0.686(6) 1 calc PR A 1
H32B H 0.5311 0.7091 -0.3926 0.108 Uiso 0.686(6) 1 calc PR A 1
H32C H 0.4213 0.7315 -0.3214 0.108 Uiso 0.686(6) 1 calc PR A 1
C30A C 0.4415(11) 0.8372(9) -0.3550(5) 0.067(3) Uani 0.314(6) 1 d PU A 2
H30D H 0.3687 0.7970 -0.3242 0.101 Uiso 0.314(6) 1 calc PR A 2
H30E H 0.4215 0.8093 -0.4172 0.101 Uiso 0.314(6) 1 calc PR A 2
H30F H 0.4248 0.9004 -0.3469 0.101 Uiso 0.314(6) 1 calc PR A 2
C31A C 0.7314(14) 0.8935(8) -0.3717(5) 0.077(3) Uani 0.314(6) 1 d PU A 2
H31D H 0.7088 0.9533 -0.3788 0.115 Uiso 0.314(6) 1 calc PR A 2
H31E H 0.7172 0.8528 -0.4290 0.115 Uiso 0.314(6) 1 calc PR A 2
H31F H 0.8407 0.9063 -0.3435 0.115 Uiso 0.314(6) 1 calc PR A 2
C32A C 0.6281(17) 0.7442(7) -0.3196(5) 0.066(3) Uani 0.314(6) 1 d PU A 2
H32D H 0.7329 0.7442 -0.2924 0.100 Uiso 0.314(6) 1 calc PR A 2
H32E H 0.6092 0.7110 -0.3804 0.100 Uiso 0.314(6) 1 calc PR A 2
H32F H 0.5469 0.7118 -0.2880 0.100 Uiso 0.314(6) 1 calc PR A 2
C33 C 0.30401(16) 0.71848(10) 0.36832(9) 0.0193(3) Uani 1 1 d . . .
C34 C 0.36664(17) 0.64354(10) 0.38817(9) 0.0219(3) Uani 1 1 d . . .
C35 C 0.29730(19) 0.59162(11) 0.44989(10) 0.0269(3) Uani 1 1 d . . .
H35 H 0.3350 0.5406 0.4638 0.032 Uiso 1 1 calc R . .
C36 C 0.17306(19) 0.61475(11) 0.49089(10) 0.0287(3) Uani 1 1 d . . .
H36 H 0.1269 0.5786 0.5312 0.034 Uiso 1 1 calc R . .
C37 C 0.11746(18) 0.69117(11) 0.47218(10) 0.0266(3) Uani 1 1 d . . .
H37 H 0.0358 0.7070 0.5013 0.032 Uiso 1 1 calc R . .
C38 C 0.18170(16) 0.74505(10) 0.41039(9) 0.0222(3) Uani 1 1 d . . .
C39 C 0.50338(17) 0.61788(11) 0.34342(10) 0.0250(3) Uani 1 1 d . . .
H39 H 0.5641 0.6756 0.3237 0.030 Uiso 1 1 calc R . .
C40 C 0.6210(2) 0.58765(16) 0.40617(12) 0.0430(4) Uani 1 1 d . . .
H40A H 0.6586 0.6366 0.4589 0.065 Uiso 1 1 calc R . .
H40B H 0.7113 0.5797 0.3771 0.065 Uiso 1 1 calc R . .
H40C H 0.5670 0.5277 0.4220 0.065 Uiso 1 1 calc R . .
C41 C 0.4373(2) 0.53837(13) 0.26135(11) 0.0344(4) Uani 1 1 d . . .
H41A H 0.3744 0.4814 0.2786 0.052 Uiso 1 1 calc R . .
H41B H 0.5255 0.5239 0.2339 0.052 Uiso 1 1 calc R . .
H41C H 0.3704 0.5598 0.2199 0.052 Uiso 1 1 calc R . .
C42 C 0.12017(19) 0.82964(12) 0.39192(10) 0.0284(3) Uani 1 1 d . . .
H42 H 0.1808 0.8586 0.3478 0.034 Uiso 1 1 calc R . .
C43 C 0.1491(2) 0.90685(13) 0.47573(12) 0.0401(4) Uani 1 1 d . . .
H43A H 0.0952 0.8792 0.5211 0.060 Uiso 1 1 calc R . .
H43B H 0.1073 0.9589 0.4625 0.060 Uiso 1 1 calc R . .
H43C H 0.2630 0.9310 0.4964 0.060 Uiso 1 1 calc R . .
C44 C -0.0590(2) 0.79631(17) 0.35296(15) 0.0540(5) Uani 1 1 d . . .
H44A H -0.0757 0.7461 0.3017 0.081 Uiso 1 1 calc R . .
H44B H -0.0919 0.8498 0.3360 0.081 Uiso 1 1 calc R . .
H44C H -0.1217 0.7720 0.3968 0.081 Uiso 1 1 calc R . .
N1 N 0.36754(13) 0.76854(8) 0.29954(7) 0.0179(2) Uani 1 1 d . . .
N2 N 0.77700(13) 1.01908(8) 0.04843(7) 0.0157(2) Uani 1 1 d . . .
O1 O 0.56884(12) 0.87097(7) 0.40256(6) 0.0262(2) Uani 1 1 d . . .
O2 O 0.16083(12) 0.66745(7) 0.19858(7) 0.0250(2) Uani 1 1 d . . .
C1S C -0.0165(2) 0.47238(12) 0.27250(12) 0.0368(4) Uani 1 1 d . . .
H1SA H -0.0233 0.5198 0.3227 0.044 Uiso 1 1 calc R . .
H1SB H 0.0676 0.5033 0.2407 0.044 Uiso 1 1 calc R . .
Cl1 Cl -0.20117(5) 0.43405(3) 0.20184(3) 0.04790(14) Uani 1 1 d . . .
Cl2 Cl 0.03646(5) 0.37513(3) 0.31197(3) 0.03428(12) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.2177(17) . ?
C1 N1 1.4084(17) . ?
C1 C2 1.4684(18) . ?
C2 C6 1.3822(19) . ?
C2 C3 1.4121(18) . ?
C3 C4 1.4144(18) . ?
C3 C9 1.4258(18) . ?
C4 C12 1.3812(19) . ?
C4 C5 1.4714(18) . ?
C5 O2 1.2180(17) . ?
C5 N1 1.4047(17) . ?
C6 C7 1.3896(19) . ?
C7 C8 1.3918(18) . ?
C8 N2 1.3880(16) . ?
C8 C9 1.4350(18) . ?
C9 C10 1.4303(18) . ?
C10 C11 1.3895(18) . ?
C10 C23 1.4592(18) . ?
C11 C12 1.3927(18) . ?
C13 C14 1.3906(18) . ?
C13 C18 1.4110(18) . ?
C13 N2 1.4141(16) . ?
C14 C15 1.3834(19) . ?
C15 C16 1.4040(19) . ?
C16 C17 1.3933(19) . ?
C16 C25 1.5344(17) . ?
C17 C18 1.3960(18) . ?
C18 C19 1.4570(18) . ?
C19 C20 1.3915(18) . ?
C19 C24 1.3946(18) . ?
C20 C21 1.4078(19) . ?
C21 C22 1.4021(19) . ?
C21 C29 1.5376(18) . ?
C22 C23 1.4024(18) . ?
C23 C24 1.3840(18) . ?
C24 N2 1.3865(16) . ?
C25 C28 1.527(2) . ?
C25 C26 1.536(2) . ?
C25 C27 1.5413(18) . ?
C29 C31A 1.459(7) . ?
C29 C32A 1.482(8) . ?
C29 C30 1.502(3) . ?
C29 C32 1.520(4) . ?
C29 C31 1.563(3) . ?
C29 C30A 1.573(7) . ?
C33 C38 1.3968(19) . ?
C33 C34 1.398(2) . ?
C33 N1 1.4508(16) . ?
C34 C35 1.393(2) . ?
C34 C39 1.522(2) . ?
C35 C36 1.384(2) . ?
C36 C37 1.379(2) . ?
C37 C38 1.394(2) . ?
C38 C42 1.517(2) . ?
C39 C41 1.525(2) . ?
C39 C40 1.527(2) . ?
C42 C43 1.527(2) . ?
C42 C44 1.529(2) . ?
C1S Cl1 1.7494(18) . ?
C1S Cl2 1.7709(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 119.70(12) . . ?
O1 C1 C2 123.99(12) . . ?
N1 C1 C2 116.30(11) . . ?
C6 C2 C3 119.90(12) . . ?
C6 C2 C1 119.49(12) . . ?
C3 C2 C1 120.56(12) . . ?
C2 C3 C4 120.75(12) . . ?
C2 C3 C9 119.99(12) . . ?
C4 C3 C9 119.23(12) . . ?
C12 C4 C3 120.42(12) . . ?
C12 C4 C5 119.16(12) . . ?
C3 C4 C5 120.41(12) . . ?
O2 C5 N1 120.17(12) . . ?
O2 C5 C4 123.51(12) . . ?
N1 C5 C4 116.31(11) . . ?
C2 C6 C7 121.35(12) . . ?
C6 C7 C8 120.29(12) . . ?
N2 C8 C7 122.89(12) . . ?
N2 C8 C9 116.95(11) . . ?
C7 C8 C9 120.14(12) . . ?
C3 C9 C10 119.11(12) . . ?
C3 C9 C8 118.19(12) . . ?
C10 C9 C8 122.68(12) . . ?
C11 C10 C9 119.41(12) . . ?
C11 C10 C23 123.14(12) . . ?
C9 C10 C23 117.39(11) . . ?
C10 C11 C12 121.02(12) . . ?
C4 C12 C11 120.67(12) . . ?
C14 C13 C18 120.40(12) . . ?
C14 C13 N2 130.75(12) . . ?
C18 C13 N2 108.47(11) . . ?
C15 C14 C13 117.87(12) . . ?
C14 C15 C16 123.37(12) . . ?
C17 C16 C15 117.97(12) . . ?
C17 C16 C25 123.29(12) . . ?
C15 C16 C25 118.65(12) . . ?
C16 C17 C18 120.05(12) . . ?
C17 C18 C13 120.31(12) . . ?
C17 C18 C19 132.20(12) . . ?
C13 C18 C19 107.20(11) . . ?
C20 C19 C24 118.21(12) . . ?
C20 C19 C18 135.86(12) . . ?
C24 C19 C18 105.93(11) . . ?
C19 C20 C21 120.11(12) . . ?
C22 C21 C20 119.04(12) . . ?
C22 C21 C29 120.29(12) . . ?
C20 C21 C29 120.66(12) . . ?
C21 C22 C23 122.13(12) . . ?
C24 C23 C22 116.07(12) . . ?
C24 C23 C10 116.71(12) . . ?
C22 C23 C10 127.20(12) . . ?
C23 C24 N2 124.90(12) . . ?
C23 C24 C19 124.20(12) . . ?
N2 C24 C19 110.89(11) . . ?
C28 C25 C16 111.92(11) . . ?
C28 C25 C26 109.01(12) . . ?
C16 C25 C26 109.35(11) . . ?
C28 C25 C27 108.54(12) . . ?
C16 C25 C27 108.92(11) . . ?
C26 C25 C27 109.05(11) . . ?
C31A C29 C32A 111.0(7) . . ?
C31A C29 C30 71.4(6) . . ?
C32A C29 C30 138.2(4) . . ?
C31A C29 C32 127.3(4) . . ?
C32A C29 C32 31.9(4) . . ?
C30 C29 C32 111.9(3) . . ?
C31A C29 C21 114.5(3) . . ?
C32A C29 C21 106.8(3) . . ?
C30 C29 C21 109.50(16) . . ?
C32 C29 C21 113.11(18) . . ?
C31A C29 C31 37.1(6) . . ?
C32A C29 C31 78.1(5) . . ?
C30 C29 C31 107.4(2) . . ?
C32 C29 C31 104.4(3) . . ?
C21 C29 C31 110.30(14) . . ?
C31A C29 C30A 109.9(6) . . ?
C32A C29 C30A 105.5(6) . . ?
C30 C29 C30A 42.8(4) . . ?
C32 C29 C30A 74.0(5) . . ?
C21 C29 C30A 108.8(3) . . ?
C31 C29 C30A 137.6(4) . . ?
C38 C33 C34 122.76(13) . . ?
C38 C33 N1 119.37(12) . . ?
C34 C33 N1 117.86(12) . . ?
C35 C34 C33 117.43(13) . . ?
C35 C34 C39 120.76(13) . . ?
C33 C34 C39 121.80(12) . . ?
C36 C35 C34 121.00(14) . . ?
C37 C36 C35 120.25(13) . . ?
C36 C37 C38 121.10(14) . . ?
C37 C38 C33 117.40(13) . . ?
C37 C38 C42 120.10(13) . . ?
C33 C38 C42 122.49(13) . . ?
C34 C39 C41 110.96(12) . . ?
C34 C39 C40 112.75(13) . . ?
C41 C39 C40 109.72(14) . . ?
C38 C42 C43 111.20(13) . . ?
C38 C42 C44 111.14(14) . . ?
C43 C42 C44 110.52(15) . . ?
C5 N1 C1 125.57(11) . . ?
C5 N1 C33 116.74(11) . . ?
C1 N1 C33 117.64(11) . . ?
C24 N2 C8 120.06(11) . . ?
C24 N2 C13 107.40(10) . . ?
C8 N2 C13 132.38(11) . . ?
Cl1 C1S Cl2 111.92(9) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        70.59
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LD_KB_004
_audit_block_doi                 10.5517/ccdc.csd.cc2bxvmr
_database_code_depnum_ccdc_archive 'CCDC 2172685'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC03342A 2022
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Faculty of Chemistry, University of Warsaw
Poland
;
_audit_update_record             
;
2022-05-13 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2022-04-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_chemical_name_common            ?
_chemical_name_systematic        
6-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2-(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2,6-dimethylphenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C61.9 H61 N3 O2, 1.5(C)'
_chemical_formula_sum            'C63.40 H61 N3 O2'
_chemical_formula_weight         896.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        Pbcn
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.8808(12)
_cell_length_b                   10.3821(10)
_cell_length_c                   42.031(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5184.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    575
_cell_measurement_temperature    130.0(5)
_cell_measurement_theta_max      22.1701
_cell_measurement_theta_min      2.5806
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.476
_exptl_crystal_size_mid          0.356
_exptl_crystal_size_min          0.103
_exptl_special_details           
;
;
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            67266
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      130.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ο and φ scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?
_reflns_number_gt                3797
_reflns_number_total             4597
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.0086(17)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     554
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1390P)²+3.8835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.2877
_refine_special_details          
;
;
_olex2_refinement_description    
;
1. Shared sites
{C37, C37B}
{C41, C41B}
2. Restrained distances
 C1A-C6A = C3A-C4A = C5A-C6A = C5A-C10A
 1.4 with sigma of 0.02
 C16A-C22A
 1.5 with sigma of 0.02
 C20A-C21A
 1.5 with sigma of 0.02
 N12A-C14A
 1.45 with sigma of 0.02
 C20B-C21B
 1.5 with sigma of 0.02
 C16B-C22B
 1.5 with sigma of 0.02
 C13B-O24B
 1.2 with sigma of 0.02
 C14B-C16B = C16B-C17B = C17B-C18B = C18B-C19B = C19B-C20B = C20B-C14B
 1.5 with sigma of 0.02
 C14A-C22A \\sim C17A-C22A
 with sigma of 0.01
 C14A-C21A \\sim C19A-C21A
 with sigma of 0.01
 C3A-N15A \\sim C18A-N37A
 with sigma of 0.01
 N15A-C25 \\sim N15A-C28
 with sigma of 0.01
3. Restrained planarity
 C14B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, N12B
 with sigma of 0.02
 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, N12B, C13B, O23B,
 O24B, C14B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C1A \\sim C20A \\sim C21A: within 15A with sigma of 0.01 and sigma for terminal
atoms of 0.01 within 15A
C2A \\sim C19A: within 15A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 15A
C5A \\sim C16A: within 15A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 15A
C6A \\sim C14A: within 15A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 15A
N15A \\sim N37A: within 20A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 20A
C1A \\sim C1B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C2A \\sim C2B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C3A \\sim C3B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C6A \\sim C6B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C8A \\sim C8B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C9A \\sim C9B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C13A \\sim C13B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C17A \\sim C17B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C18A \\sim C18B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
O23A \\sim O23B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
O24A \\sim O24B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C20A \\sim C20B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
C22A \\sim C22B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 2A
Uanis(C2A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) = Uanis(C37B)
Uanis(C41) = Uanis(C41B)
5. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, N12A, C13A, O23A,
O24A, C14A, C16A, C17A, C18A, C19A, C20A, C21A, C22A} sigma for 1-2: 0.02, 1-3:
0.04
as in
{C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, N12B, C13B, O23B,
O24B, C14B, C16B, C17B, C18B, C19B, C20B, C21B, C22B}
{C37, C38, C39, C40} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C37B, C38B, C39B, C40B}
{C41, C42, C43, C44} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C41B, C42B, C43B, C44B}
6. Others
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=
 Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(C11B)=
 Sof(N12B)=Sof(C13B)=Sof(O23B)=Sof(O24B)=Sof(C14B)=Sof(C16B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(C21B)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=Sof(H22F)=0.5*(1-FVAR(2))
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=
 Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(C11A)=
 Sof(N12A)=Sof(C13A)=Sof(O23A)=Sof(O24A)=Sof(C14A)=Sof(C16A)=Sof(C17A)=
 Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=Sof(H21A)=
 Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(H22C)=0.5*FVAR(2)
 Sof(C37B)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C41B)=Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43B)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(3)
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(3)
 Fixed Sof: N37A(0.5) N15A(0.5) C1X(0.25) C2X(0.2) C3X(0.2) C4X(0.1) C5X(0.2)
 C6X(0.2) C7X(0.2) C8X(0.2) C9X(0.15)
7.a Me refined with riding coordinates:
 C22A(H22A,H22B,H22C), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F), C38B(H38D,
 H38E,H38F), C39B(H39D,H39E,H39F), C40B(H40D,H40E,H40F), C42B(H42D,H42E,H42F),
 C43B(H43D,H43E,H43F), C44B(H44D,H44E,H44F)
7.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C7A(H7A), C8A(H8A), C9A(H9A), C17A(H17A), C19A(H19A),
 C1B(H1B), C2B(H2B), C7B(H7B), C8B(H8B), C9B(H9B), C17B(H17B), C19B(H19B),
 C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36)
7.c Fitted hexagon refined as free rotating group:
 C14A(C16A,C17A,C18A,C19A,C20A)
7.d Idealised Me refined with riding coordinates:
 C21A(H21A,H21B,H21C)
7.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.7706(11) 0.4113(13) 0.2787(3) 0.083(3) Uani d U P D 0.354(6) A -1
H H1A 0.749636 0.356234 0.261691 0.1 Uiso calc U P R 0.354(6) A -1
C C2A 0.6996(12) 0.4231(14) 0.3056(3) 0.075(3) Uani d U P D 0.354(6) A -1
H H2A 0.631302 0.375653 0.306576 0.091 Uiso calc U P R 0.354(6) A -1
C C3A 0.7290(12) 0.5017(17) 0.3298(3) 0.066(3) Uani d U P D 0.354(6) A -1
C C4A 0.8311(14) 0.5680(18) 0.3305(3) 0.069(8) Uani d . P D 0.354(6) A -1
C C5A 0.8968(15) 0.5592(19) 0.3016(4) 0.083(6) Uani d U P D 0.354(6) A -1
C C6A 0.8679(12) 0.4778(18) 0.2772(3) 0.088(4) Uani d U P D 0.354(6) A -1
C C7A 0.8735(10) 0.6382(19) 0.3550(3) 0.072(4) Uani d . P D 0.354(6) A -1
H H7A 0.832637 0.640954 0.374415 0.086 Uiso calc U P R 0.354(6) A -1
C C8A 0.9706(11) 0.7038(14) 0.3530(3) 0.090(3) Uani d U P D 0.354(6) A -1
H H8A 0.995893 0.753926 0.370502 0.109 Uiso calc U P R 0.354(6) A -1
C C9A 1.0337(12) 0.6981(15) 0.3253(3) 0.089(3) Uani d U P D 0.354(6) A -1
H H9A 1.100427 0.747894 0.323299 0.106 Uiso calc U P R 0.354(6) A -1
C C10A 0.9989(14) 0.620(2) 0.3007(4) 0.106(11) Uani d . P D 0.354(6) A -1
C C11A 1.0695(14) 0.6096(19) 0.2700(3) 0.106(9) Uani d . P D 0.354(6) A -1
N N12A 1.0205(16) 0.5492(14) 0.2434(4) 0.114(5) Uani d U P D 0.354(6) A -1
C C13A 0.9312(12) 0.4689(14) 0.2468(3) 0.087(3) Uani d U P D 0.354(6) A -1
O O23A 1.1591(11) 0.6690(14) 0.2681(4) 0.132(3) Uani d U P D 0.354(6) A -1
O O24A 0.9073(10) 0.3955(11) 0.2252(2) 0.111(3) Uani d U P D 0.354(6) A -1
C C14A 1.0926(9) 0.5312(10) 0.2169(2) 0.088(4) Uani d U P DG 0.354(6) A -1
C C16A 1.0737(9) 0.6140(10) 0.1915(2) 0.080(4) Uani d U P DG 0.354(6) A -1
C C17A 1.1448(10) 0.6112(11) 0.1652(2) 0.084(5) Uani d U P DG 0.354(6) A -1
H H17A 1.131935 0.66772 0.147804 0.101 Uiso calc U P R 0.354(6) A -1
C C18A 1.2348(9) 0.5257(11) 0.16439(19) 0.060(4) Uani d U P DG 0.354(6) A -1
C C19A 1.2537(8) 0.4430(11) 0.1898(2) 0.081(4) Uani d U P DG 0.354(6) A -1
H H19A 1.315193 0.384516 0.189295 0.098 Uiso calc U P R 0.354(6) A -1
C C20A 1.1826(9) 0.4457(10) 0.2161(2) 0.100(4) Uani d U P DG 0.354(6) A -1
C C21A 1.1997(12) 0.3465(12) 0.2432(3) 0.106(3) Uani d U P D 0.354(6) A -1
H H21A 1.274567 0.307545 0.241317 0.159 Uiso calc U P R 0.354(6) A -1
H H21B 1.142185 0.279109 0.241648 0.159 Uiso calc U P R 0.354(6) A -1
H H21C 1.193226 0.389948 0.263828 0.159 Uiso calc U P R 0.354(6) A -1
C C22A 0.9812(13) 0.7062(17) 0.1929(4) 0.109(5) Uani d U P D 0.354(6) A -1
H H22A 0.939944 0.694906 0.212869 0.163 Uiso calc U P R 0.354(6) A -1
H H22B 1.011306 0.793973 0.191797 0.163 Uiso calc U P R 0.354(6) A -1
H H22C 0.930188 0.691676 0.174902 0.163 Uiso calc U P R 0.354(6) A -1
N N37A 1.3166(14) 0.5343(18) 0.1398(3) 0.079(4) Uani d U P D 0.5 A -1
N N15A 0.6638(13) 0.5121(17) 0.3581(3) 0.075(4) Uani d U P D 0.5 A -1
C C1B 0.8074(17) 0.382(2) 0.2828(5) 0.084(6) Uiso d U P D 0.146(6) A -2
H H1B 0.7933 0.316971 0.267366 0.1 Uiso calc U P R 0.146(6) A -2
C C2B 0.7367(19) 0.394(2) 0.3096(6) 0.079(6) Uiso d U P D 0.146(6) A -2
H H2B 0.674624 0.337266 0.312321 0.095 Uiso calc U P R 0.146(6) A -2
C C3B 0.757(2) 0.486(2) 0.3314(6) 0.070(6) Uiso d U P D 0.146(6) A -2
C C4B 0.846(2) 0.573(2) 0.3296(5) 0.046(13) Uiso d . P D 0.146(6) A -2
C C5B 0.9160(17) 0.5566(19) 0.3016(5) 0.043(7) Uiso d . P D 0.146(6) A -2
C C6B 0.8945(17) 0.463(2) 0.2793(5) 0.092(6) Uiso d U P D 0.146(6) A -2
C C7B 0.873(2) 0.668(2) 0.3503(6) 0.076(16) Uiso d . P D 0.146(6) A -2
H H7B 0.825453 0.678285 0.368442 0.091 Uiso calc U P R 0.146(6) A -2
C C8B 0.960(2) 0.750(2) 0.3475(6) 0.094(6) Uiso d U P D 0.146(6) A -2
H H8B 0.9747 0.813286 0.363263 0.113 Uiso calc U P R 0.146(6) A -2
C C9B 1.028(2) 0.738(2) 0.3212(6) 0.083(6) Uiso d U P D 0.146(6) A -2
H H9B 1.089639 0.794521 0.317818 0.099 Uiso calc U P R 0.146(6) A -2
C C10B 1.0024(18) 0.641(2) 0.2996(5) 0.057(11) Uiso d . P D 0.146(6) A -2
C C11B 1.0795(17) 0.627(2) 0.2706(4) 0.051(9) Uiso d . P D 0.146(6) A -2
N N12B 1.0535(13) 0.5307(14) 0.2485(4) 0.043(5) Uiso d . P D 0.146(6) A -2
C C13B 0.9678(15) 0.4458(19) 0.2506(5) 0.083(6) Uiso d U P D 0.146(6) A -2
O O23B 1.158(2) 0.704(3) 0.2678(9) 0.133(6) Uiso d U P D 0.146(6) A -2
O O24B 0.960(2) 0.367(2) 0.2295(5) 0.110(6) Uiso d U P D 0.146(6) A -2
C C14B 1.1312(15) 0.5342(13) 0.2233(5) 0.093(13) Uiso d . P D 0.146(6) A -2
C C16B 1.085(2) 0.584(2) 0.1946(6) 0.11(3) Uiso d . P D 0.146(6) A -2
C C17B 1.150(3) 0.597(3) 0.1662(7) 0.085(7) Uiso d U P D 0.146(6) A -2
H H17B 1.119965 0.629844 0.146858 0.102 Uiso calc U P R 0.146(6) A -2
C C18B 1.263(2) 0.554(2) 0.1696(6) 0.063(6) Uiso d U P D 0.146(6) A -2
C C19B 1.308(2) 0.503(2) 0.1986(5) 0.086(8) Uiso d . P D 0.146(6) A -2
H H19B 1.384341 0.47666 0.198976 0.104 Uiso calc U P R 0.146(6) A -2
C C20B 1.2431(17) 0.492(2) 0.2268(5) 0.108(6) Uiso d U P D 0.146(6) A -2
C C21B 1.284(4) 0.440(4) 0.2585(7) 0.18(2) Uiso d . P D 0.146(6) A -2
H H21D 1.363122 0.414888 0.256748 0.263 Uiso calc U P R 0.146(6) A -2
H H21E 1.275782 0.506505 0.27486 0.263 Uiso calc U P R 0.146(6) A -2
H H21F 1.238784 0.364427 0.264434 0.263 Uiso calc U P R 0.146(6) A -2
C C22B 0.967(3) 0.625(4) 0.1944(12) 0.108(8) Uiso d U P D 0.146(6) A -2
H H22D 0.947419 0.657257 0.173204 0.162 Uiso calc U P R 0.146(6) A -2
H H22E 0.919075 0.551494 0.199719 0.162 Uiso calc U P R 0.146(6) A -2
H H22F 0.956206 0.69355 0.210126 0.162 Uiso calc U P R 0.146(6) A -2
C C25 0.5832(3) 0.6080(3) 0.36139(8) 0.0699(9) Uani d . . D 1.0 . .
C C26 0.5342(2) 0.5951(3) 0.39150(7) 0.0561(7) Uani d . . . 1.0 . .
C C27 0.5955(2) 0.4931(3) 0.40779(7) 0.0550(7) Uani d . . . 1.0 . .
C C28 0.6831(3) 0.4550(4) 0.38748(7) 0.0720(9) Uani d . . D 1.0 . .
C C29 0.5852(2) 0.4323(3) 0.43727(7) 0.0547(7) Uani d . . . 1.0 . .
H H29 0.526637 0.457335 0.451355 0.066 Uiso calc U . R 1.0 . .
C C30 0.6590(2) 0.3364(3) 0.44620(7) 0.0585(7) Uani d . . . 1.0 . .
C C31 0.7477(3) 0.3049(4) 0.42564(8) 0.0776(10) Uani d . . . 1.0 . .
H H31 0.80061 0.241265 0.431996 0.093 Uiso calc U . R 1.0 . .
C C32 0.7603(3) 0.3641(4) 0.39619(9) 0.0894(12) Uani d . . . 1.0 . .
H H32 0.820923 0.341956 0.382502 0.107 Uiso calc U . R 1.0 . .
C C33 0.5439(3) 0.6965(4) 0.33957(8) 0.0811(10) Uani d . . . 1.0 . .
H H33 0.575228 0.701581 0.318816 0.097 Uiso calc U . R 1.0 . .
C C34 0.4584(3) 0.7768(4) 0.34874(8) 0.0781(10) Uani d . . . 1.0 . .
H H34 0.432366 0.839894 0.334116 0.094 Uiso calc U . R 1.0 . .
C C35 0.4073(3) 0.7696(3) 0.37898(8) 0.0694(9) Uani d . . . 1.0 . .
C C36 0.4463(3) 0.6760(3) 0.39993(7) 0.0614(8) Uani d . . . 1.0 . .
H H36 0.412287 0.667333 0.420265 0.074 Uiso calc U . R 1.0 . .
C C37 0.6463(3) 0.2616(3) 0.47746(8) 0.0699(9) Uani d . P D 0.833(8) B 1
C C38 0.7609(5) 0.2378(8) 0.49220(14) 0.129(3) Uani d U P D 0.833(8) B 1
H H38A 0.804656 0.180571 0.478374 0.194 Uiso calc U P R 0.833(8) B 1
H H38B 0.751447 0.197402 0.513105 0.194 Uiso calc U P R 0.833(8) B 1
H H38C 0.800624 0.319879 0.494632 0.194 Uiso calc U P R 0.833(8) B 1
C C39 0.5763(5) 0.3333(5) 0.50132(10) 0.0861(17) Uani d . P D 0.833(8) B 1
H H39A 0.608711 0.41888 0.504848 0.129 Uiso calc U P R 0.833(8) B 1
H H39B 0.575197 0.285537 0.521434 0.129 Uiso calc U P R 0.833(8) B 1
H H39C 0.499298 0.342177 0.493262 0.129 Uiso calc U P R 0.833(8) B 1
C C40 0.5912(7) 0.1333(5) 0.46983(16) 0.138(3) Uani d U P D 0.833(8) B 1
H H40A 0.51531 0.148295 0.46145 0.208 Uiso calc U P R 0.833(8) B 1
H H40B 0.586363 0.081223 0.489232 0.208 Uiso calc U P R 0.833(8) B 1
H H40C 0.636213 0.087611 0.453895 0.208 Uiso calc U P R 0.833(8) B 1
C C37B 0.6463(3) 0.2616(3) 0.47746(8) 0.0699(9) Uani d . P D 0.167(8) B 2
C C38B 0.697(3) 0.349(3) 0.5045(6) 0.120(11) Uiso d . P D 0.167(8) B 2
H H38D 0.659743 0.433457 0.504258 0.18 Uiso calc U P R 0.167(8) B 2
H H38E 0.68527 0.308146 0.525224 0.18 Uiso calc U P R 0.167(8) B 2
H H38F 0.777972 0.360886 0.500865 0.18 Uiso calc U P R 0.167(8) B 2
C C39B 0.5249(14) 0.255(3) 0.4876(7) 0.107(9) Uiso d . P D 0.167(8) B 2
H H39D 0.490095 0.340073 0.48515 0.16 Uiso calc U P R 0.167(8) B 2
H H39E 0.484854 0.19238 0.474352 0.16 Uiso calc U P R 0.167(8) B 2
H H39F 0.520641 0.22849 0.509959 0.16 Uiso calc U P R 0.167(8) B 2
C C40B 0.7086(18) 0.1382(17) 0.4801(5) 0.073(6) Uiso d . P D 0.167(8) B 2
H H40D 0.786426 0.150786 0.473066 0.11 Uiso calc U P R 0.167(8) B 2
H H40E 0.708075 0.109231 0.502287 0.11 Uiso calc U P R 0.167(8) B 2
H H40F 0.672289 0.073121 0.46668 0.11 Uiso calc U P R 0.167(8) B 2
C C41 0.3167(4) 0.8651(4) 0.38936(10) 0.0866(11) Uani d . P D 0.683(8) C 1
C C42 0.2745(6) 0.9472(6) 0.36155(15) 0.095(2) Uani d . P D 0.683(8) C 1
H H42A 0.335526 1.002656 0.35395 0.143 Uiso calc U P R 0.683(8) C 1
H H42B 0.211319 1.000651 0.368674 0.143 Uiso calc U P R 0.683(8) C 1
H H42C 0.249462 0.890783 0.344241 0.143 Uiso calc U P R 0.683(8) C 1
C C43 0.2190(5) 0.7977(6) 0.40488(19) 0.094(2) Uani d . P D 0.683(8) C 1
H H43A 0.163716 0.861634 0.41194 0.141 Uiso calc U P R 0.683(8) C 1
H H43B 0.245836 0.748357 0.423252 0.141 Uiso calc U P R 0.683(8) C 1
H H43C 0.183726 0.739099 0.389544 0.141 Uiso calc U P R 0.683(8) C 1
C C44 0.3698(7) 0.9551(5) 0.41489(16) 0.101(2) Uani d . P D 0.683(8) C 1
H H44A 0.430563 1.005487 0.405216 0.152 Uiso calc U P R 0.683(8) C 1
H H44B 0.400244 0.902923 0.432316 0.152 Uiso calc U P R 0.683(8) C 1
H H44C 0.312042 1.013427 0.423201 0.152 Uiso calc U P R 0.683(8) C 1
C C41B 0.3167(4) 0.8651(4) 0.38936(10) 0.0866(11) Uani d . P D 0.317(8) C 2
C C42B 0.2120(15) 0.845(2) 0.3655(4) 0.145(7) Uiso d . P D 0.317(8) C 2
H H42D 0.238183 0.851106 0.343484 0.217 Uiso calc U P R 0.317(8) C 2
H H42E 0.179043 0.75922 0.369079 0.217 Uiso calc U P R 0.317(8) C 2
H H42F 0.155044 0.910886 0.369549 0.217 Uiso calc U P R 0.317(8) C 2
C C43B 0.2704(17) 0.854(2) 0.4223(3) 0.124(6) Uiso d . P D 0.317(8) C 2
H H43D 0.213351 0.920611 0.425716 0.186 Uiso calc U P R 0.317(8) C 2
H H43E 0.235992 0.768682 0.425088 0.186 Uiso calc U P R 0.317(8) C 2
H H43F 0.331342 0.864624 0.437802 0.186 Uiso calc U P R 0.317(8) C 2
C C44B 0.358(2) 1.0058(17) 0.3861(6) 0.176(10) Uiso d . P D 0.317(8) C 2
H H44D 0.389942 1.018936 0.364822 0.263 Uiso calc U P R 0.317(8) C 2
H H44E 0.295179 1.064953 0.389379 0.263 Uiso calc U P R 0.317(8) C 2
H H44F 0.416587 1.022631 0.402134 0.263 Uiso calc U P R 0.317(8) C 2
C C1X 0.653(2) 0.540(3) 0.2050(7) 0.138(8) Uiso d . P . 0.25 . .
C C2X 0.594(4) 0.605(4) 0.2266(10) 0.142(11) Uiso d . P . 0.2 . .
C C3X 0.590(3) 0.471(4) 0.2147(10) 0.155(12) Uiso d . P . 0.2 . .
C C4X 0.638(7) 0.527(10) 0.235(2) 0.16(3) Uiso d . P . 0.1 . .
C C5X 0.515(3) 0.419(3) 0.2393(8) 0.134(11) Uiso d . P . 0.2 . .
C C6X 0.5 0.500(4) 0.25 0.158(9) Uiso d . P S 0.4 . .
C C7X 0.620(3) 0.614(4) 0.2496(9) 0.135(10) Uiso d . P . 0.2 . .
C C8X 0.691(3) 0.665(3) 0.2335(8) 0.134(9) Uiso d . P . 0.2 . .
C C9X 0.538(5) 0.596(6) 0.2422(15) 0.154(18) Uiso d . P . 0.15 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A H1A . 0.95 ?
C1A C2A . 1.414(14) ?
C1A C6A . 1.348(13) ?
C2A H2A . 0.95 ?
C2A C3A . 1.350(15) ?
C3A C4A . 1.395(15) ?
C3A N15A . 1.425(9) ?
C4A C5A . 1.447(14) ?
C4A C7A . 1.358(15) ?
C5A C6A . 1.373(14) ?
C5A C10A . 1.366(16) ?
C6A C13A . 1.486(14) ?
C7A H7A . 0.95 ?
C7A C8A . 1.342(15) ?
C8A H8A . 0.95 ?
C8A C9A . 1.386(15) ?
C9A H9A . 0.95 ?
C9A C10A . 1.38(2) ?
C10A C11A . 1.543(15) ?
C11A N12A . 1.407(19) ?
C11A O23A . 1.233(14) ?
N12A C13A . 1.356(14) ?
N12A C14A . 1.418(9) ?
C13A O24A . 1.220(11) ?
C14A C16A . 1.39 ?
C14A C20A . 1.39 ?
C16A C17A . 1.39 ?
C16A C22A . 1.459(13) ?
C17A H17A . 0.95 ?
C17A C18A . 1.39 ?
C18A C19A . 1.39 ?
C18A N37A . 1.421(9) ?
C19A H19A . 0.95 ?
C19A C20A . 1.39 ?
C20A C21A . 1.550(11) ?
C21A H21A . 0.98 ?
C21A H21B . 0.98 ?
C21A H21C . 0.98 ?
C22A H22A . 0.98 ?
C22A H22B . 0.98 ?
C22A H22C . 0.98 ?
N15A C25 . 1.389(8) ?
N15A C28 . 1.389(8) ?
C1B H1B . 0.95 ?
C1B C2B . 1.41(2) ?
C1B C6B . 1.340(19) ?
C2B H2B . 0.95 ?
C2B C3B . 1.35(2) ?
C3B C4B . 1.39(2) ?
C4B C5B . 1.452(18) ?
C4B C7B . 1.36(2) ?
C5B C6B . 1.38(2) ?
C5B C10B . 1.35(2) ?
C6B C13B . 1.496(19) ?
C7B H7B . 0.95 ?
C7B C8B . 1.35(2) ?
C8B H8B . 0.95 ?
C8B C9B . 1.37(2) ?
C9B H9B . 0.95 ?
C9B C10B . 1.39(2) ?
C10B C11B . 1.531(18) ?
C11B N12B . 1.40(2) ?
C11B O23B . 1.230(19) ?
N12B C13B . 1.349(18) ?
N12B C14B . 1.405(17) ?
C13B O24B . 1.209(14) ?
C14B C16B . 1.424(13) ?
C14B C20B . 1.408(13) ?
C16B C17B . 1.424(14) ?
C16B C22B . 1.463(16) ?
C17B H17B . 0.95 ?
C17B C18B . 1.426(14) ?
C18B C19B . 1.430(14) ?
C19B H19B . 0.95 ?
C19B C20B . 1.419(13) ?
C20B C21B . 1.518(15) ?
C21B H21D . 0.98 ?
C21B H21E . 0.98 ?
C21B H21F . 0.98 ?
C22B H22D . 0.98 ?
C22B H22E . 0.98 ?
C22B H22F . 0.98 ?
C25 C26 . 1.399(4) ?
C25 C33 . 1.379(5) ?
C26 C27 . 1.456(4) ?
C26 C36 . 1.386(4) ?
C27 C28 . 1.402(4) ?
C27 C29 . 1.396(4) ?
C28 C32 . 1.367(5) ?
C29 H29 . 0.95 ?
C29 C30 . 1.378(4) ?
C30 C31 . 1.402(4) ?
C30 C37 . 1.534(4) ?
C30 C37B . 1.534(4) ?
C31 H31 . 0.95 ?
C31 C32 . 1.390(5) ?
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C33 C34 . 1.370(5) ?
C34 H34 . 0.95 ?
C34 C35 . 1.410(5) ?
C35 C36 . 1.391(4) ?
C35 C41 . 1.527(5) ?
C35 C41B . 1.527(5) ?
C36 H36 . 0.95 ?
C37 C38 . 1.516(6) ?
C37 C39 . 1.500(5) ?
C37 C40 . 1.518(6) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C37B C38B . 1.577(17) ?
C37B C39B . 1.506(17) ?
C37B C40B . 1.483(15) ?
C38B H38D . 0.98 ?
C38B H38E . 0.98 ?
C38B H38F . 0.98 ?
C39B H39D . 0.98 ?
C39B H39E . 0.98 ?
C39B H39F . 0.98 ?
C40B H40D . 0.98 ?
C40B H40E . 0.98 ?
C40B H40F . 0.98 ?
C41 C42 . 1.531(6) ?
C41 C43 . 1.504(7) ?
C41 C44 . 1.556(7) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C41B C42B . 1.611(14) ?
C41B C43B . 1.496(14) ?
C41B C44B . 1.549(16) ?
C42B H42D . 0.98 ?
C42B H42E . 0.98 ?
C42B H42F . 0.98 ?
C43B H43D . 0.98 ?
C43B H43E . 0.98 ?
C43B H43F . 0.98 ?
C44B H44D . 0.98 ?
C44B H44E . 0.98 ?
C44B H44F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A H1A . . 119.8 ?
C6A C1A H1A . . 119.8 ?
C6A C1A C2A . . 120.4(11) ?
C1A C2A H2A . . 120.0 ?
C3A C2A C1A . . 119.9(11) ?
C3A C2A H2A . . 120.0 ?
C2A C3A C4A . . 122.7(10) ?
C2A C3A N15A . . 122.3(15) ?
C4A C3A N15A . . 114.6(14) ?
C3A C4A C5A . . 114.8(12) ?
C7A C4A C3A . . 127.2(11) ?
C7A C4A C5A . . 118.0(14) ?
C6A C5A C4A . . 122.1(13) ?
C10A C5A C4A . . 118.3(13) ?
C10A C5A C6A . . 118.9(11) ?
C1A C6A C5A . . 119.6(11) ?
C1A C6A C13A . . 116.3(11) ?
C5A C6A C13A . . 123.7(10) ?
C4A C7A H7A . . 118.5 ?
C8A C7A C4A . . 123.0(11) ?
C8A C7A H7A . . 118.5 ?
C7A C8A H8A . . 120.1 ?
C7A C8A C9A . . 119.8(10) ?
C9A C8A H8A . . 120.1 ?
C8A C9A H9A . . 120.3 ?
C10A C9A C8A . . 119.5(13) ?
C10A C9A H9A . . 120.3 ?
C5A C10A C9A . . 121.0(12) ?
C5A C10A C11A . . 118.4(13) ?
C9A C10A C11A . . 120.3(15) ?
N12A C11A C10A . . 118.0(13) ?
O23A C11A C10A . . 119.4(13) ?
O23A C11A N12A . . 121.9(11) ?
C11A N12A C14A . . 115.6(14) ?
C13A N12A C11A . . 121.0(10) ?
C13A N12A C14A . . 118.3(10) ?
N12A C13A C6A . . 116.6(9) ?
O24A C13A C6A . . 124.2(10) ?
O24A C13A N12A . . 119.2(9) ?
C16A C14A N12A . . 115.2(10) ?
C16A C14A C20A . . 120.0 ?
C20A C14A N12A . . 124.6(10) ?
C14A C16A C22A . . 119.7(4) ?
C17A C16A C14A . . 120.0 ?
C17A C16A C22A . . 120.3(4) ?
C16A C17A H17A . . 120.0 ?
C18A C17A C16A . . 120.0 ?
C18A C17A H17A . . 120.0 ?
C17A C18A C19A . . 120.0 ?
C17A C18A N37A . . 120.2(12) ?
C19A C18A N37A . . 119.2(12) ?
C18A C19A H19A . . 120.0 ?
C18A C19A C20A . . 120.0 ?
C20A C19A H19A . . 120.0 ?
C14A C20A C21A . . 120.5(4) ?
C19A C20A C14A . . 120.0 ?
C19A C20A C21A . . 119.3(4) ?
C20A C21A H21A . . 109.5 ?
C20A C21A H21B . . 109.5 ?
C20A C21A H21C . . 109.5 ?
H21A C21A H21B . . 109.5 ?
H21A C21A H21C . . 109.5 ?
H21B C21A H21C . . 109.5 ?
C16A C22A H22A . . 109.5 ?
C16A C22A H22B . . 109.5 ?
C16A C22A H22C . . 109.5 ?
H22A C22A H22B . . 109.5 ?
H22A C22A H22C . . 109.5 ?
H22B C22A H22C . . 109.5 ?
C25 N15A C3A . . 120.8(9) ?
C25 N15A C28 . . 109.3(7) ?
C28 N15A C3A . . 128.5(9) ?
C2B C1B H1B . . 120.3 ?
C6B C1B H1B . . 120.3 ?
C6B C1B C2B . . 119.5(19) ?
C1B C2B H2B . . 120.1 ?
C3B C2B C1B . . 120.(2) ?
C3B C2B H2B . . 120.1 ?
C2B C3B C4B . . 124.(2) ?
C3B C4B C5B . . 113.8(18) ?
C7B C4B C3B . . 128.(2) ?
C7B C4B C5B . . 118.(2) ?
C6B C5B C4B . . 121.9(18) ?
C10B C5B C4B . . 114.2(17) ?
C10B C5B C6B . . 124.0(17) ?
C1B C6B C5B . . 120.8(18) ?
C1B C6B C13B . . 117.7(17) ?
C5B C6B C13B . . 121.5(17) ?
C4B C7B H7B . . 117.2 ?
C8B C7B C4B . . 126.(2) ?
C8B C7B H7B . . 117.2 ?
C7B C8B H8B . . 121.1 ?
C7B C8B C9B . . 118.(2) ?
C9B C8B H8B . . 121.1 ?
C8B C9B H9B . . 121.2 ?
C8B C9B C10B . . 118.(2) ?
C10B C9B H9B . . 121.2 ?
C5B C10B C9B . . 126.5(18) ?
C5B C10B C11B . . 116.2(17) ?
C9B C10B C11B . . 117.3(19) ?
N12B C11B C10B . . 117.6(17) ?
O23B C11B C10B . . 118.(2) ?
O23B C11B N12B . . 124.(2) ?
C11B N12B C14B . . 109.6(11) ?
C13B N12B C11B . . 126.1(15) ?
C13B N12B C14B . . 124.2(12) ?
N12B C13B C6B . . 114.6(16) ?
O24B C13B C6B . . 128.7(19) ?
O24B C13B N12B . . 116.6(19) ?
N12B C14B C16B . . 113.4(15) ?
N12B C14B C20B . . 122.2(14) ?
C20B C14B C16B . . 124.4(17) ?
C14B C16B C17B . . 122.4(19) ?
C14B C16B C22B . . 119.(2) ?
C17B C16B C22B . . 119.(2) ?
C16B C17B H17B . . 123.3 ?
C16B C17B C18B . . 113.(2) ?
C18B C17B H17B . . 123.3 ?
C17B C18B C19B . . 123.(2) ?
C18B C19B H19B . . 118.6 ?
C20B C19B C18B . . 122.8(19) ?
C20B C19B H19B . . 118.6 ?
C14B C20B C19B . . 113.5(16) ?
C14B C20B C21B . . 120.(2) ?
C19B C20B C21B . . 126.(2) ?
C20B C21B H21D . . 109.5 ?
C20B C21B H21E . . 109.5 ?
C20B C21B H21F . . 109.5 ?
H21D C21B H21E . . 109.5 ?
H21D C21B H21F . . 109.5 ?
H21E C21B H21F . . 109.5 ?
C16B C22B H22D . . 109.5 ?
C16B C22B H22E . . 109.5 ?
C16B C22B H22F . . 109.5 ?
H22D C22B H22E . . 109.5 ?
H22D C22B H22F . . 109.5 ?
H22E C22B H22F . . 109.5 ?
N15A C25 C26 . . 108.0(4) ?
C33 C25 N15A . . 130.1(5) ?
C33 C25 C26 . . 121.6(3) ?
C25 C26 C27 . . 106.7(3) ?
C36 C26 C25 . . 119.1(3) ?
C36 C26 C27 . . 134.2(3) ?
C28 C27 C26 . . 106.8(3) ?
C29 C27 C26 . . 134.6(3) ?
C29 C27 C28 . . 118.5(3) ?
N15A C28 C27 . . 107.4(4) ?
C32 C28 N15A . . 130.1(4) ?
C32 C28 C27 . . 122.0(3) ?
C27 C29 H29 . . 119.6 ?
C30 C29 C27 . . 120.8(3) ?
C30 C29 H29 . . 119.6 ?
C29 C30 C31 . . 118.6(3) ?
C29 C30 C37 . . 122.5(2) ?
C29 C30 C37B . . 122.5(2) ?
C31 C30 C37 . . 118.9(3) ?
C31 C30 C37B . . 118.9(3) ?
C30 C31 H31 . . 119.1 ?
C32 C31 C30 . . 121.8(3) ?
C32 C31 H31 . . 119.1 ?
C28 C32 C31 . . 118.2(3) ?
C28 C32 H32 . . 120.9 ?
C31 C32 H32 . . 120.9 ?
C25 C33 H33 . . 121.0 ?
C34 C33 C25 . . 118.0(3) ?
C34 C33 H33 . . 121.0 ?
C33 C34 H34 . . 118.6 ?
C33 C34 C35 . . 122.7(3) ?
C35 C34 H34 . . 118.6 ?
C34 C35 C41 . . 121.8(3) ?
C34 C35 C41B . . 121.8(3) ?
C36 C35 C34 . . 117.6(3) ?
C36 C35 C41 . . 120.5(3) ?
C36 C35 C41B . . 120.5(3) ?
C26 C36 C35 . . 120.8(3) ?
C26 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C38 C37 C30 . . 110.1(3) ?
C38 C37 C40 . . 109.3(5) ?
C39 C37 C30 . . 112.1(3) ?
C39 C37 C38 . . 107.8(4) ?
C39 C37 C40 . . 109.7(4) ?
C40 C37 C30 . . 107.8(3) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38B . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39B . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40B . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C30 C37B C38B . . 106.7(12) ?
C39B C37B C30 . . 111.1(12) ?
C39B C37B C38B . . 100.9(15) ?
C40B C37B C30 . . 116.9(9) ?
C40B C37B C38B . . 104.7(14) ?
C40B C37B C39B . . 114.7(14) ?
C37B C38B H38D . . 109.5 ?
C37B C38B H38E . . 109.5 ?
C37B C38B H38F . . 109.5 ?
H38D C38B H38E . . 109.5 ?
H38D C38B H38F . . 109.5 ?
H38E C38B H38F . . 109.5 ?
C37B C39B H39D . . 109.5 ?
C37B C39B H39E . . 109.5 ?
C37B C39B H39F . . 109.5 ?
H39D C39B H39E . . 109.5 ?
H39D C39B H39F . . 109.5 ?
H39E C39B H39F . . 109.5 ?
C37B C40B H40D . . 109.5 ?
C37B C40B H40E . . 109.5 ?
C37B C40B H40F . . 109.5 ?
H40D C40B H40E . . 109.5 ?
H40D C40B H40F . . 109.5 ?
H40E C40B H40F . . 109.5 ?
C35 C41 C42 . . 112.0(4) ?
C35 C41 C44 . . 107.5(4) ?
C42 C41 C44 . . 109.0(4) ?
C43 C41 C35 . . 111.5(3) ?
C43 C41 C42 . . 109.7(5) ?
C43 C41 C44 . . 107.0(5) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42B . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43B . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C41 C44 H44A . . 109.5 ?
C41 C44 H44B . . 109.5 ?
C41 C44 H44C . . 109.5 ?
H44A C44 H44B . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C35 C41B C42B . . 106.3(8) ?
C35 C41B C44B . . 111.2(10) ?
C43B C41B C35 . . 118.3(8) ?
C43B C41B C42B . . 106.3(11) ?
C43B C41B C44B . . 105.8(13) ?
C44B C41B C42B . . 108.5(12) ?
C41B C42B H42D . . 109.5 ?
C41B C42B H42E . . 109.5 ?
C41B C42B H42F . . 109.5 ?
H42D C42B H42E . . 109.5 ?
H42D C42B H42F . . 109.5 ?
H42E C42B H42F . . 109.5 ?
C41B C43B H43D . . 109.5 ?
C41B C43B H43E . . 109.5 ?
C41B C43B H43F . . 109.5 ?
H43D C43B H43E . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
C41B C44B H44D . . 109.5 ?
C41B C44B H44E . . 109.5 ?
C41B C44B H44F . . 109.5 ?
H44D C44B H44E . . 109.5 ?
H44D C44B H44F . . 109.5 ?
H44E C44B H44F . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1A C2A C3A C4A . . . . -4.(2) ?
C1A C2A C3A N15A . . . . -176.6(14) ?
C1A C6A C13A N12A . . . . 171.1(17) ?
C1A C6A C13A O24A . . . . -9.(3) ?
C2A C1A C6A C5A . . . . -1.(3) ?
C2A C1A C6A C13A . . . . -174.3(14) ?
C2A C3A C4A C5A . . . . 8.(2) ?
C2A C3A C4A C7A . . . . -172.6(18) ?
C2A C3A N15A C25 . . . . -95.(2) ?
C2A C3A N15A C28 . . . . 101.(2) ?
C3A C4A C5A C6A . . . . -9.(2) ?
C3A C4A C5A C10A . . . . -178.8(18) ?
C3A C4A C7A C8A . . . . -176.8(17) ?
C3A N15A C25 C26 . . . . -179.3(15) ?
C3A N15A C25 C33 . . . . 7.(3) ?
C3A N15A C28 C27 . . . . -179.6(18) ?
C3A N15A C28 C32 . . . . -8.(3) ?
C4A C3A N15A C25 . . . . 92.(2) ?
C4A C3A N15A C28 . . . . -73.(3) ?
C4A C5A C6A C1A . . . . 6.(3) ?
C4A C5A C6A C13A . . . . 178.1(17) ?
C4A C5A C10A C9A . . . . -7.(3) ?
C4A C5A C10A C11A . . . . 179.6(16) ?
C4A C7A C8A C9A . . . . -2.(3) ?
C5A C4A C7A C8A . . . . 3.(3) ?
C5A C6A C13A N12A . . . . -2.(3) ?
C5A C6A C13A O24A . . . . 178.8(19) ?
C5A C10A C11A N12A . . . . 6.(3) ?
C5A C10A C11A O23A . . . . 176.2(19) ?
C6A C1A C2A C3A . . . . 0.(2) ?
C6A C5A C10A C9A . . . . -177.(2) ?
C6A C5A C10A C11A . . . . 9.(3) ?
C7A C4A C5A C6A . . . . 172.(2) ?
C7A C4A C5A C10A . . . . 1.(3) ?
C7A C8A C9A C10A . . . . -3.(2) ?
C8A C9A C10A C5A . . . . 8.(3) ?
C8A C9A C10A C11A . . . . -178.6(15) ?
C9A C10A C11A N12A . . . . -167.8(18) ?
C9A C10A C11A O23A . . . . 2.(3) ?
C10A C5A C6A C1A . . . . 175.8(19) ?
C10A C5A C6A C13A . . . . -12.(3) ?
C10A C11A N12A C13A . . . . -20.(3) ?
C10A C11A N12A C14A . . . . -174.0(15) ?
C11A N12A C13A C6A . . . . 18.(3) ?
C11A N12A C13A O24A . . . . -162.8(18) ?
C11A N12A C14A C16A . . . . -105.5(18) ?
C11A N12A C14A C20A . . . . 69.5(17) ?
N12A C14A C16A C17A . . . . 175.3(12) ?
N12A C14A C16A C22A . . . . -2.9(15) ?
N12A C14A C20A C19A . . . . -174.8(13) ?
N12A C14A C20A C21A . . . . 9.5(14) ?
C13A N12A C14A C16A . . . . 99.5(16) ?
C13A N12A C14A C20A . . . . -85.(2) ?
O23A C11A N12A C13A . . . . 170.2(17) ?
O23A C11A N12A C14A . . . . 16.(3) ?
C14A N12A C13A C6A . . . . 171.1(17) ?
C14A N12A C13A O24A . . . . -9.(3) ?
C14A C16A C17A C18A . . . . 0 ?
C16A C14A C20A C19A . . . . 0 ?
C16A C14A C20A C21A . . . . -175.7(12) ?
C16A C17A C18A C19A . . . . 0 ?
C16A C17A C18A N37A . . . . -171.3(11) ?
C17A C18A C19A C20A . . . . 0 ?
C18A C19A C20A C14A . . . . 0 ?
C18A C19A C20A C21A . . . . 175.7(12) ?
C20A C14A C16A C17A . . . . 0 ?
C20A C14A C16A C22A . . . . -178.1(14) ?
C22A C16A C17A C18A . . . . 178.1(14) ?
N37A C18A C19A C20A . . . . 171.4(11) ?
N15A C3A C4A C5A . . . . -179.2(15) ?
N15A C3A C4A C7A . . . . 1.(2) ?
N15A C25 C26 C27 . . . . 4.9(11) ?
N15A C25 C26 C36 . . . . -176.5(10) ?
N15A C25 C33 C34 . . . . 176.3(13) ?
N15A C28 C32 C31 . . . . -167.6(13) ?
C1B C2B C3B C4B . . . . 0.0(6) ?
C1B C6B C13B N12B . . . . 179.7(10) ?
C1B C6B C13B O24B . . . . 0.(2) ?
C2B C1B C6B C5B . . . . 0.4(14) ?
C2B C1B C6B C13B . . . . 179.5(7) ?
C2B C3B C4B C5B . . . . -0.1(13) ?
C2B C3B C4B C7B . . . . -180.0(10) ?
C3B C4B C5B C6B . . . . 0.3(17) ?
C3B C4B C5B C10B . . . . 180.0(10) ?
C3B C4B C7B C8B . . . . 179.4(11) ?
C4B C5B C6B C1B . . . . -0.5(18) ?
C4B C5B C6B C13B . . . . -179.6(11) ?
C4B C5B C10B C9B . . . . -0.1(19) ?
C4B C5B C10B C11B . . . . 179.7(11) ?
C4B C7B C8B C9B . . . . 1.(2) ?
C5B C4B C7B C8B . . . . 0.(2) ?
C5B C6B C13B N12B . . . . -1.1(18) ?
C5B C6B C13B O24B . . . . 178.7(14) ?
C5B C10B C11B N12B . . . . 1.0(17) ?
C5B C10B C11B O23B . . . . 178.8(13) ?
C6B C1B C2B C3B . . . . -0.1(6) ?
C6B C5B C10B C9B . . . . 179.5(13) ?
C6B C5B C10B C11B . . . . -0.7(19) ?
C7B C4B C5B C6B . . . . -179.8(12) ?
C7B C4B C5B C10B . . . . -0.1(18) ?
C7B C8B C9B C10B . . . . -1.4(18) ?
C8B C9B C10B C5B . . . . 1.(2) ?
C8B C9B C10B C11B . . . . -178.9(11) ?
C9B C10B C11B N12B . . . . -179.2(11) ?
C9B C10B C11B O23B . . . . -1.4(18) ?
C10B C5B C6B C1B . . . . 179.9(11) ?
C10B C5B C6B C13B . . . . 1.(2) ?
C10B C11B N12B C13B . . . . -1.6(19) ?
C10B C11B N12B C14B . . . . 178.6(10) ?
C11B N12B C13B C6B . . . . 1.6(18) ?
C11B N12B C13B O24B . . . . -178.3(12) ?
C11B N12B C14B C16B . . . . -106.9(13) ?
C11B N12B C14B C20B . . . . 73.0(14) ?
N12B C14B C16B C17B . . . . 179.9(5) ?
N12B C14B C16B C22B . . . . -0.1(8) ?
N12B C14B C20B C19B . . . . -180.0(9) ?
N12B C14B C20B C21B . . . . 0.1(14) ?
C13B N12B C14B C16B . . . . 73.3(15) ?
C13B N12B C14B C20B . . . . -106.8(16) ?
O23B C11B N12B C13B . . . . -179.2(13) ?
O23B C11B N12B C14B . . . . 1.0(18) ?
C14B N12B C13B C6B . . . . -178.6(11) ?
C14B N12B C13B O24B . . . . 1.5(19) ?
C14B C16B C17B C18B . . . . 0.0(5) ?
C16B C14B C20B C19B . . . . -0.1(12) ?
C16B C14B C20B C21B . . . . 180.0(7) ?
C16B C17B C18B C19B . . . . 0.0(12) ?
C17B C18B C19B C20B . . . . -0.1(18) ?
C18B C19B C20B C14B . . . . 0.1(16) ?
C18B C19B C20B C21B . . . . 180.0(11) ?
C20B C14B C16B C17B . . . . 0.1(6) ?
C20B C14B C16B C22B . . . . -179.9(8) ?
C22B C16B C17B C18B . . . . 180.0(8) ?
C25 N15A C28 C27 . . . . 14.1(17) ?
C25 N15A C28 C32 . . . . -174.5(7) ?
C25 C26 C27 C28 . . . . 3.6(3) ?
C25 C26 C27 C29 . . . . -177.0(3) ?
C25 C26 C36 C35 . . . . -0.5(4) ?
C25 C33 C34 C35 . . . . -2.0(6) ?
C26 C25 C33 C34 . . . . 3.2(6) ?
C26 C27 C28 N15A . . . . -10.8(11) ?
C26 C27 C28 C32 . . . . 177.1(3) ?
C26 C27 C29 C30 . . . . -179.7(3) ?
C27 C26 C36 C35 . . . . 177.6(3) ?
C27 C28 C32 C31 . . . . 2.7(6) ?
C27 C29 C30 C31 . . . . 2.7(4) ?
C27 C29 C30 C37 . . . . -176.2(3) ?
C27 C29 C30 C37B . . . . -176.2(3) ?
C28 N15A C25 C26 . . . . -11.9(17) ?
C28 N15A C25 C33 . . . . 174.3(7) ?
C28 C27 C29 C30 . . . . -0.3(4) ?
C29 C27 C28 N15A . . . . 169.7(10) ?
C29 C27 C28 C32 . . . . -2.4(5) ?
C29 C30 C31 C32 . . . . -2.5(5) ?
C29 C30 C37 C38 . . . . -141.0(4) ?
C29 C30 C37 C39 . . . . -21.0(5) ?
C29 C30 C37 C40 . . . . 99.9(5) ?
C29 C30 C37B C38B . . . . -80.6(13) ?
C29 C30 C37B C39B . . . . 28.4(14) ?
C29 C30 C37B C40B . . . . 162.7(11) ?
C30 C31 C32 C28 . . . . -0.2(6) ?
C31 C30 C37 C38 . . . . 40.2(5) ?
C31 C30 C37 C39 . . . . 160.2(4) ?
C31 C30 C37 C40 . . . . -79.0(5) ?
C31 C30 C37B C38B . . . . 100.5(13) ?
C31 C30 C37B C39B . . . . -150.4(14) ?
C31 C30 C37B C40B . . . . -16.2(11) ?
C33 C25 C26 C27 . . . . 179.4(3) ?
C33 C25 C26 C36 . . . . -2.0(5) ?
C33 C34 C35 C36 . . . . -0.4(5) ?
C33 C34 C35 C41 . . . . 176.5(4) ?
C33 C34 C35 C41B . . . . 176.5(4) ?
C34 C35 C36 C26 . . . . 1.6(5) ?
C34 C35 C41 C42 . . . . 11.1(6) ?
C34 C35 C41 C43 . . . . 134.5(5) ?
C34 C35 C41 C44 . . . . -108.5(4) ?
C34 C35 C41B C42B . . . . 63.1(9) ?
C34 C35 C41B C43B . . . . -177.6(10) ?
C34 C35 C41B C44B . . . . -54.8(11) ?
C36 C26 C27 C28 . . . . -174.7(3) ?
C36 C26 C27 C29 . . . . 4.7(6) ?
C36 C35 C41 C42 . . . . -172.1(4) ?
C36 C35 C41 C43 . . . . -48.8(5) ?
C36 C35 C41 C44 . . . . 68.3(5) ?
C36 C35 C41B C42B . . . . -120.2(9) ?
C36 C35 C41B C43B . . . . -0.8(11) ?
C36 C35 C41B C44B . . . . 121.9(11) ?
C37 C30 C31 C32 . . . . 176.4(4) ?
C37B C30 C31 C32 . . . . 176.4(4) ?
C41 C35 C36 C26 . . . . -175.3(3) ?
C41B C35 C36 C26 . . . . -175.3(3) ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ml91_01
_audit_block_doi                 10.5517/ccdc.csd.cc2c2lfh
_database_code_depnum_ccdc_archive 'CCDC 2177236'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC03342A 2022
loop_
_audit_author_name
_audit_author_address
'Roman Luboradzki'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2022-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        
6-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2-(2,6-diisopropylphenyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
_chemical_formula_moiety         'C44 H46 N2 O2'
_chemical_formula_sum            'C44 H46 N2 O2'
_chemical_formula_weight         634.868
_chemical_oxdiff_formula         'C44 H46 N2 O2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.2674(6)
_cell_length_b                   9.7620(3)
_cell_length_c                   22.2538(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.270(3)
_cell_angle_gamma                90
_cell_volume                     3562.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7292
_cell_measurement_temperature    99.95(16)
_cell_measurement_theta_max      70.5700
_cell_measurement_theta_min      4.1740
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_description       block
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364.059
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9950
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22025
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9950
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         70.67
_diffrn_reflns_theta_min         2.69
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  67.00   1.00    9.20    --    0.00  57.00  60.00   27
  2  ω      2.00  29.00   1.00    9.20    --    0.00 -77.00 -90.00   27
  3  ω     37.00  73.00   1.00   36.81    --   36.91-125.00-180.00   36
  4  ω     16.00  82.00   1.00   36.81    --   36.91  37.00 120.00   66
  5  ω     51.00  85.00   1.00   36.81    --   36.91-125.00   0.00   34
  6  ω     17.00  99.00   1.00   36.81    --   36.91  37.00  30.00   82
  7  ω     34.00  59.00   1.00   36.81    --   36.91 -37.00 120.00   25
  8  ω    -32.00  55.00   1.00   36.81    --   36.91 -57.00-120.00   87
  9  ω     71.00  98.00   1.00   50.00    --  108.00-111.00-180.00   27
 10  ω    144.00 171.00   1.00   50.00    --  108.00 111.00-180.00   27
 11  ω     38.00  67.00   1.00   50.00    --  108.00-111.00-180.00   29
 12  ω     62.00 103.00   1.00   50.00    --  108.00 178.00 -60.00   41
 13  ω     43.00  73.00   1.00   50.00    --  108.00 -37.00  90.00   30
 14  ω     79.00 106.00   1.00   50.00    --  108.00 -37.00  90.00   27
 15  ω     91.00 128.00   1.00   50.00    --  108.00 -63.00  60.00   37
 16  ω     72.00 133.00   1.00   50.00    --  108.00 -25.00   0.00   61
 17  ω     51.00  77.00   1.00   50.00    --  108.00 -25.00 -60.00   26
 18  ω     41.00  87.00   1.00   50.00    --  108.00 -50.00  60.00   46
 19  ω     80.00 109.00   1.00   50.00    --  108.00 -25.00 150.00   29
 20  ω     40.00 107.00   1.00   50.00    --  108.00 -37.00-172.00   67
 21  ω     93.00 135.00   1.00   50.00    --  108.00 -25.00 -60.00   42
 22  ω    143.00 176.00   1.00   50.00    --  108.00  37.00-150.00   33
 23  ω     78.00 154.00   1.00   50.00    --  108.00  25.00   0.00   76
 24  ω     77.00 119.00   1.00   50.00    --  108.00 -63.00   0.00   42
 25  ω     71.00 104.00   1.00   50.00    --  108.00 -91.00-120.00   33
 26  ω    121.00 146.00   1.00   50.00    --  108.00 178.00 -60.00   25
 27  ω     90.00 128.00   1.00   50.00    --  108.00 -63.00-180.00   38
 28  ω     57.00  84.00   1.00   50.00    --  108.00 -91.00 120.00   27
 29  ω    111.00 140.00   1.00   50.00    --  108.00 178.00  60.00   29
 30  ω     93.00 162.00   1.00   50.00    --  108.00  63.00  30.00   69
 31  ω    139.00 166.00   1.00   50.00    --  108.00  50.00 -60.00   27
 32  ω    105.00 130.00   1.00   50.00    --  108.00  50.00 -60.00   25
 33  ω     88.00 113.00   1.00   50.00    --  108.00  37.00   0.00   25
 34  ω     45.00  70.00   1.00   50.00    --  108.00 -12.00 150.00   25
 35  ω    108.00 135.00   1.00   50.00    --  108.00 -12.00 150.00   27
 36  ω    105.00 130.00   1.00   50.00    --  108.00 111.00 -30.00   25
 37  ω     40.00  66.00   1.00   50.00    --  108.00 -63.00  60.00   26
 38  ω     88.00 115.00   1.00   50.00    --  108.00 -77.00-150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0830761000
_diffrn_orient_matrix_UB_12      -0.0057387000
_diffrn_orient_matrix_UB_13      -0.0524668000
_diffrn_orient_matrix_UB_21      0.0400117000
_diffrn_orient_matrix_UB_22      -0.0749217000
_diffrn_orient_matrix_UB_23      -0.0435787000
_diffrn_orient_matrix_UB_31      -0.0181890000
_diffrn_orient_matrix_UB_32      -0.1387161000
_diffrn_orient_matrix_UB_33      0.0257327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                5423
_reflns_number_total             6805
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.9962
_refine_diff_density_min         -0.4716
_refine_diff_density_rms         0.0854
_refine_ls_d_res_high            0.8170
_refine_ls_d_res_low             16.3969
_refine_ls_goodness_of_fit_ref   1.0543
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    96
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.0543
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+6.0025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1932
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(C) groups, All C(H,H,H) groups
2. Others
 Sof(H42a)=Sof(C44)=Sof(H44d)=Sof(H44e)=Sof(H44f)=Sof(C43)=Sof(H43d)=Sof(H43e)=
 Sof(H43f)=1-FVAR(1)
 Sof(H42)=Sof(C44A)=Sof(H44a)=Sof(H44b)=Sof(H44c)=Sof(C43A)=Sof(H43a)=
 Sof(H43b)=Sof(H43c)=FVAR(1)
 Sof(C20A)=Sof(C18A)=Sof(H20a)=Sof(H20b)=Sof(H20c)=Sof(H18a)=Sof(H18b)=
 Sof(H18c)=Sof(C19A)=Sof(H)=Sof(H5b)=Sof(H5c)=Sof(H19a)=Sof(H19b)=Sof(H19c)=1-
 FVAR(2)
 Sof(C20)=Sof(C18)=Sof(H20d)=Sof(H20e)=Sof(H20f)=Sof(H18d)=Sof(H18e)=Sof(H18f)=
 Sof(C19)=Sof(H19d)=Sof(H19e)=Sof(H19f)=FVAR(2)
 Fixed U22: H(11.123435)
3.a Ternary CH refined with riding coordinates:
 C39(H39), C42(H42), C42(H42a)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C29(H29), C23(H23), C3(H3), C22(H22), C35(H35), C2(H2), C27(H27),
 C28(H28), C11(H11), C8(H8), C37(H37), C10(H10), C36(H36)
3.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C41(H41a,H41b,
 H41c), C40(H40a,H40b,H40c), C44A(H44a,H44b,H44c), C43A(H43a,H43b,H43c),
 C44(H44d,H44e,H44f), C43(H43d,H43e,H43f), C20(H20d,H20e,H20f), C20A(H20a,H20b,
 H20c), C18(H18d,H18e,H18f), C18A(H18a,H18b,H18c), C19(H19d,H19e,H19f),
 C19A(H19a,H19b,H19c)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_disorder_group
O1 O 0.26276(13) 0.6203(2) 0.24560(9) 0.0388(5) Uani 1.000000 . .
O2 O 0.22341(14) 0.9053(2) 0.07811(10) 0.0387(5) Uani 1.000000 . .
N1 N 0.27593(14) 1.2015(3) 0.38589(11) 0.0320(5) Uani 1.000000 . .
N2 N 0.23937(14) 0.7620(2) 0.16213(10) 0.0278(5) Uani 1.000000 . .
C1 C 0.33524(16) 1.2269(3) 0.44358(13) 0.0273(6) Uani 1.000000 . .
C2 C 0.41037(17) 1.1645(3) 0.47088(14) 0.0313(6) Uani 1.000000 . .
H2 H 0.42683(17) 1.0907(3) 0.45140(14) 0.0376(7) Uiso 1.000000 R .
C3 C 0.45975(16) 1.2154(3) 0.52777(13) 0.0295(6) Uani 1.000000 . .
H3 H 0.51008(16) 1.1740(3) 0.54645(13) 0.0354(7) Uiso 1.000000 R .
C4 C 0.43763(16) 1.3271(3) 0.55892(13) 0.0278(6) Uani 1.000000 . .
C5 C 0.36193(16) 1.3875(3) 0.53063(13) 0.0265(6) Uani 1.000000 . .
H5 H 0.34533(16) 1.4605(3) 0.55050(13) 0.0317(7) Uiso 1.000000 R .
C6 C 0.31073(16) 1.3396(3) 0.47276(13) 0.0253(5) Uani 1.000000 . .
C7 C 0.23190(16) 1.3836(3) 0.43083(12) 0.0276(6) Uani 1.000000 . .
C8 C 0.17829(18) 1.4882(3) 0.43376(13) 0.0360(7) Uani 1.000000 . .
H8 H 0.19094(18) 1.5459(3) 0.46876(13) 0.0432(8) Uiso 1.000000 R .
C9 C 0.1060(2) 1.5066(4) 0.38459(15) 0.0433(8) Uani 1.000000 . .
C10 C 0.08876(18) 1.4174(4) 0.33281(14) 0.0389(7) Uani 1.000000 . .
H10 H 0.04065(18) 1.4297(4) 0.29966(14) 0.0467(9) Uiso 1.000000 R .
C11 C 0.14011(17) 1.3118(3) 0.32884(13) 0.0344(7) Uani 1.000000 . .
H11 H 0.12650(17) 1.2524(3) 0.29443(13) 0.0412(8) Uiso 1.000000 R .
C12 C 0.21284(17) 1.2972(3) 0.37798(13) 0.0296(6) Uani 1.000000 . .
C13 C 0.49942(17) 1.3809(3) 0.61988(14) 0.0309(6) Uani 1.000000 . .
C14 C 0.52811(19) 1.2657(3) 0.66890(15) 0.0376(7) Uani 1.000000 . .
H14a H 0.4829(4) 1.2338(16) 0.6814(8) 0.0564(10) Uiso 1.000000 GR .
H14b H 0.5494(13) 1.1914(10) 0.6506(4) 0.0564(10) Uiso 1.000000 GR .
H14c H 0.5699(10) 1.2999(7) 0.7053(5) 0.0564(10) Uiso 1.000000 GR .
C15 C 0.57271(19) 1.4409(3) 0.60350(16) 0.0422(8) Uani 1.000000 . .
H15a H 0.6129(7) 1.472(2) 0.6415(2) 0.0633(11) Uiso 1.000000 GR .
H15b H 0.5960(9) 1.3716(8) 0.5839(11) 0.0633(11) Uiso 1.000000 GR .
H15c H 0.5549(3) 1.5166(16) 0.5749(9) 0.0633(11) Uiso 1.000000 GR .
C16 C 0.4637(2) 1.4932(3) 0.65101(15) 0.0406(7) Uani 1.000000 . .
H16a H 0.4174(9) 1.4579(8) 0.6612(10) 0.0609(11) Uiso 1.000000 GR .
H16b H 0.5042(5) 1.5233(18) 0.6891(6) 0.0609(11) Uiso 1.000000 GR .
H16c H 0.4469(14) 1.5691(11) 0.6224(5) 0.0609(11) Uiso 1.000000 GR .
C17 C 0.0469(3) 1.6210(5) 0.3871(2) 0.093(2) Uani 1.000000 . .
C21 C 0.27358(17) 1.0857(3) 0.34645(13) 0.0321(6) Uani 1.000000 . .
C22 C 0.27322(18) 0.9549(3) 0.37058(14) 0.0338(6) Uani 1.000000 . .
H22 H 0.27568(18) 0.9421(3) 0.41255(14) 0.0406(8) Uiso 1.000000 R .
C23 C 0.26904(18) 0.8411(3) 0.33030(13) 0.0342(6) Uani 1.000000 . .
H23 H 0.27154(18) 0.7526(3) 0.34629(13) 0.0411(8) Uiso 1.000000 R .
C24 C 0.26130(16) 0.8612(3) 0.26765(12) 0.0301(6) Uani 1.000000 . .
C25 C 0.26002(16) 0.9922(3) 0.24138(13) 0.0292(6) Uani 1.000000 . .
C26 C 0.26891(17) 1.1098(3) 0.28244(13) 0.0306(6) Uani 1.000000 . .
C27 C 0.27190(17) 1.2383(3) 0.25711(14) 0.0320(6) Uani 1.000000 . .
H27 H 0.27938(17) 1.3145(3) 0.28342(14) 0.0384(8) Uiso 1.000000 R .
C28 C 0.26413(19) 1.2571(3) 0.19410(15) 0.0368(7) Uani 1.000000 . .
H28 H 0.26706(19) 1.3445(3) 0.17835(15) 0.0441(8) Uiso 1.000000 R .
C29 C 0.25172(19) 1.1424(3) 0.15386(14) 0.0344(7) Uani 1.000000 . .
H29 H 0.24441(19) 1.1543(3) 0.11098(14) 0.0413(8) Uiso 1.000000 R .
C30 C 0.25035(17) 1.0123(3) 0.17774(14) 0.0313(6) Uani 1.000000 . .
C31 C 0.23643(17) 0.8939(3) 0.13440(15) 0.0318(6) Uani 1.000000 . .
C32 C 0.25536(17) 0.7369(3) 0.22662(13) 0.0302(6) Uani 1.000000 . .
C33 C 0.22110(18) 0.6453(3) 0.11956(12) 0.0282(6) Uani 1.000000 . .
C34 C 0.28104(19) 0.5949(3) 0.09548(13) 0.0312(6) Uani 1.000000 . .
C35 C 0.2623(2) 0.4787(3) 0.05703(14) 0.0372(7) Uani 1.000000 . .
H35 H 0.3013(2) 0.4419(3) 0.04081(14) 0.0447(8) Uiso 1.000000 R .
C36 C 0.1865(2) 0.4177(3) 0.04282(16) 0.0457(8) Uani 1.000000 . .
H36 H 0.1747(2) 0.3405(3) 0.01710(16) 0.0548(10) Uiso 1.000000 R .
C37 C 0.1282(2) 0.4714(3) 0.06675(16) 0.0442(8) Uani 1.000000 . .
H37 H 0.0775(2) 0.4291(3) 0.05699(16) 0.0531(10) Uiso 1.000000 R .
C38 C 0.1435(2) 0.5876(3) 0.10523(13) 0.0339(7) Uani 1.000000 . .
C39 C 0.36344(19) 0.6623(3) 0.10878(14) 0.0360(7) Uani 1.000000 . .
H39 H 0.36355(19) 0.7456(3) 0.13332(14) 0.0432(8) Uiso 1.000000 R .
C40 C 0.4324(2) 0.5720(4) 0.14687(18) 0.0596(11) Uani 1.000000 . .
H40a H 0.4235(10) 0.547(3) 0.1859(7) 0.0894(16) Uiso 1.000000 GR .
H40b H 0.4345(12) 0.4907(15) 0.1232(6) 0.0894(16) Uiso 1.000000 GR .
H40c H 0.4830(3) 0.6207(12) 0.1557(12) 0.0894(16) Uiso 1.000000 GR .
C41 C 0.3764(2) 0.7048(4) 0.04557(17) 0.0476(9) Uani 1.000000 . .
H41a H 0.3772(16) 0.6244(4) 0.0209(6) 0.0714(13) Uiso 1.000000 GR .
H41b H 0.3326(9) 0.764(2) 0.0225(6) 0.0714(13) Uiso 1.000000 GR .
H41c H 0.4273(8) 0.752(2) 0.05415(17) 0.0714(13) Uiso 1.000000 GR .
C42 C 0.07701(19) 0.6466(3) 0.12910(14) 0.0360(7) Uani 1.000000 . .
H42 H 0.09474(19) 0.7370(3) 0.14747(14) 0.0432(8) Uiso 0.787(10) R 1
H42a H 0.10528(19) 0.6962(3) 0.16810(14) 0.0432(8) Uiso 0.213(10) R 2
C18A C 0.0543(6) 1.7247(9) 0.3174(4) 0.065(3) Uani 0.491(7) . 1
H18a H 0.041(4) 1.667(2) 0.2805(8) 0.097(4) Uiso 0.491(7) GR 1
H18b H 0.017(3) 1.800(4) 0.310(2) 0.097(4) Uiso 0.491(7) GR 1
H18c H 0.1087(12) 1.759(6) 0.3263(13) 0.097(4) Uiso 0.491(7) GR 1
C19A C -0.0297(5) 1.5953(13) 0.3679(6) 0.086(4) Uani 0.491(7) . 1
H19a H -0.0443(11) 1.555(8) 0.3265(19) 0.129(6) Uiso 0.491(7) GR 1
H19b H -0.0427(10) 1.533(7) 0.397(2) 0.129(6) Uiso 0.491(7) GR 1
H19c H -0.0597(5) 1.6789(19) 0.366(4) 0.129(6) Uiso 0.491(7) GR 1
C20A C 0.0843(17) 1.722(2) 0.4363(11) 0.079(8) Uani 0.491(7) . 1
H20a H 0.049(3) 1.800(5) 0.431(3) 0.119(12) Uiso 0.491(7) GR 1
H20b H 0.092(5) 1.682(4) 0.4772(11) 0.119(12) Uiso 0.491(7) GR 1
H20c H 0.136(3) 1.750(7) 0.433(3) 0.119(12) Uiso 0.491(7) GR 1
C43A C 0.0643(4) 0.5547(6) 0.1807(3) 0.0516(14) Uani 0.787(10) . 1
H43a H 0.0221(16) 0.592(2) 0.1953(12) 0.077(2) Uiso 0.787(10) GR 1
H43b H 0.049(2) 0.4646(11) 0.1639(6) 0.077(2) Uiso 0.787(10) GR 1
H43c H 0.1141(7) 0.549(3) 0.2154(8) 0.077(2) Uiso 0.787(10) GR 1
C44A C -0.0036(3) 0.6637(5) 0.0757(2) 0.0465(15) Uani 0.787(10) . 1
H44a H -0.0426(7) 0.708(3) 0.0918(4) 0.070(2) Uiso 0.787(10) GR 1
H44b H 0.0052(5) 0.718(3) 0.0425(7) 0.070(2) Uiso 0.787(10) GR 1
H44c H -0.0239(11) 0.5753(6) 0.0592(11) 0.070(2) Uiso 0.787(10) GR 1
C18 C -0.0040(4) 1.5492(8) 0.4407(3) 0.050(2) Uani 0.509(7) . 2
H18d H -0.042(2) 1.615(2) 0.447(2) 0.075(3) Uiso 0.509(7) GR 2
H18e H -0.033(3) 1.467(3) 0.4226(12) 0.075(3) Uiso 0.509(7) GR 2
H18f H 0.0359(6) 1.528(5) 0.4806(9) 0.075(3) Uiso 0.509(7) GR 2
C19 C -0.0258(5) 1.6405(9) 0.3317(4) 0.049(2) Uani 0.509(7) . 2
H19d H -0.0538(19) 1.5546(14) 0.3205(16) 0.073(3) Uiso 0.509(7) GR 2
H19e H -0.0615(16) 1.706(4) 0.3417(9) 0.073(3) Uiso 0.509(7) GR 2
H19f H -0.0097(5) 1.674(5) 0.2968(9) 0.073(3) Uiso 0.509(7) GR 2
C20 C 0.0848(13) 1.747(2) 0.4225(10) 0.049(3) Uani 0.509(7) . 2
H20d H 0.0428(13) 1.806(3) 0.427(3) 0.074(5) Uiso 0.509(7) GR 2
H20e H 0.120(3) 1.721(2) 0.4637(13) 0.074(5) Uiso 0.509(7) GR 2
H20f H 0.116(3) 1.793(4) 0.3997(16) 0.074(5) Uiso 0.509(7) GR 2
C43 C 0.0223(14) 0.5459(18) 0.1465(11) 0.048(5) Uani 0.213(10) . 2
H43d H 0.001(6) 0.586(5) 0.178(5) 0.071(8) Uiso 0.213(10) GR 2
H43e H -0.022(5) 0.523(10) 0.1095(17) 0.071(8) Uiso 0.213(10) GR 2
H43f H 0.053(2) 0.465(6) 0.164(6) 0.071(8) Uiso 0.213(10) GR 2
C44 C 0.0301(11) 0.7546(18) 0.0821(8) 0.047(5) Uani 0.213(10) . 2
H44d H 0.008(7) 0.714(4) 0.0410(15) 0.070(8) Uiso 0.213(10) GR 2
H44e H -0.013(5) 0.790(10) 0.096(3) 0.070(8) Uiso 0.213(10) GR 2
H44f H 0.066(2) 0.828(7) 0.080(5) 0.070(8) Uiso 0.213(10) GR 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C32 1.206(4) . ?
O2 C31 1.206(4) . ?
N1 C1 1.391(4) . ?
N1 C12 1.403(4) . ?
N1 C21 1.424(4) . ?
N2 C31 1.422(4) . ?
N2 C32 1.396(3) . ?
N2 C33 1.451(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.408(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(4) . ?
C4 C5 1.392(4) . ?
C4 C13 1.532(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.395(4) . ?
C6 C7 1.453(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.400(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(4) . ?
C9 C10 1.400(4) . ?
C9 C17 1.526(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(4) . ?
C13 C14 1.537(4) . ?
C13 C15 1.538(4) . ?
C13 C16 1.527(4) . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C17 C18A 1.891(10) . ?
C17 C19A 1.282(11) . ?
C17 C20A 1.46(3) . ?
C17 C18 1.829(10) . ?
C17 C19 1.471(7) . ?
C17 C20 1.49(2) . ?
C21 C22 1.386(4) . ?
C21 C26 1.421(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.415(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(4) . ?
C24 C25 1.403(4) . ?
C24 C32 1.503(4) . ?
C25 C26 1.445(4) . ?
C25 C30 1.387(4) . ?
C26 C27 1.383(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.408(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(4) . ?
C30 C31 1.476(4) . ?
C33 C34 1.396(4) . ?
C33 C38 1.395(4) . ?
C34 C35 1.396(4) . ?
C34 C39 1.510(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.382(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.395(4) . ?
C38 C42 1.522(4) . ?
C39 H39 0.9800 . ?
C39 C40 1.510(5) . ?
C39 C41 1.548(4) . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
C41 H41a 0.9600 . ?
C41 H41b 0.9600 . ?
C41 H41c 0.9600 . ?
C42 H42 0.9800 . ?
C42 H42a 0.9800 . ?
C42 C43A 1.527(5) . ?
C42 C44A 1.530(5) . ?
C42 C43 1.495(17) . ?
C42 C44 1.526(17) . ?
C18A H18a 0.9600 . ?
C18A H18b 0.9600 . ?
C18A H18c 0.9600 . ?
C19A H19a 0.9600 . ?
C19A H19b 0.9600 . ?
C19A H19c 0.9600 . ?
C20A H20a 0.9600 . ?
C20A H20b 0.9600 . ?
C20A H20c 0.9600 . ?
C43A H43a 0.9600 . ?
C43A H43b 0.9600 . ?
C43A H43c 0.9600 . ?
C44A H44a 0.9600 . ?
C44A H44b 0.9600 . ?
C44A H44c 0.9600 . ?
C18 H18d 0.9600 . ?
C18 H18e 0.9600 . ?
C18 H18f 0.9600 . ?
C19 H19d 0.9600 . ?
C19 H19e 0.9600 . ?
C19 H19f 0.9600 . ?
C20 H20d 0.9600 . ?
C20 H20e 0.9600 . ?
C20 H20f 0.9600 . ?
C43 H43d 0.9600 . ?
C43 H43e 0.9600 . ?
C43 H43f 0.9600 . ?
C44 H44d 0.9600 . ?
C44 H44e 0.9600 . ?
C44 H44f 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 N1 C1 108.4(2) . . ?
C21 N1 C1 125.5(2) . . ?
C21 N1 C12 125.4(2) . . ?
C32 N2 C31 125.0(2) . . ?
C33 N2 C31 117.2(2) . . ?
C33 N2 C32 117.8(2) . . ?
C2 C1 N1 129.9(2) . . ?
C6 C1 N1 108.9(2) . . ?
C6 C1 C2 121.0(2) . . ?
H2 C2 C1 121.06(16) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2 121.06(16) . . ?
H3 C3 C2 118.44(16) . . ?
C4 C3 C2 123.1(3) . . ?
C4 C3 H3 118.44(16) . . ?
C5 C4 C3 117.8(2) . . ?
C13 C4 C3 118.7(2) . . ?
C13 C4 C5 123.3(2) . . ?
H5 C5 C4 119.70(16) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.70(15) . . ?
C5 C6 C1 119.5(2) . . ?
C7 C6 C1 106.9(2) . . ?
C7 C6 C5 133.5(2) . . ?
C8 C7 C6 133.5(3) . . ?
C12 C7 C6 106.7(2) . . ?
C12 C7 C8 119.7(3) . . ?
H8 C8 C7 119.87(16) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.87(18) . . ?
C10 C9 C8 118.3(3) . . ?
C17 C9 C8 120.8(3) . . ?
C17 C9 C10 120.9(3) . . ?
H10 C10 C9 118.58(18) . . ?
C11 C10 C9 122.8(3) . . ?
C11 C10 H10 118.58(17) . . ?
H11 C11 C10 121.10(17) . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 H11 121.10(17) . . ?
C7 C12 N1 109.1(2) . . ?
C11 C12 N1 129.9(3) . . ?
C11 C12 C7 121.0(3) . . ?
C14 C13 C4 110.9(2) . . ?
C15 C13 C4 108.5(2) . . ?
C15 C13 C14 109.9(2) . . ?
C16 C13 C4 112.3(2) . . ?
C16 C13 C14 106.8(2) . . ?
C16 C13 C15 108.3(3) . . ?
H14a C14 C13 109.5 . . ?
H14b C14 C13 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C13 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C13 109.5 . . ?
H16b C16 C13 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C13 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C18A C17 C9 98.2(4) . . ?
C19A C17 C9 118.5(7) . . ?
C19A C17 C18A 99.1(7) . . ?
C20A C17 C9 112.1(10) . . ?
C20A C17 C18A 97.3(10) . . ?
C20A C17 C19A 123.3(12) . . ?
C18 C17 C9 102.0(4) . . ?
C18 C17 C18A 155.6(4) . . ?
C18 C17 C19A 59.1(7) . . ?
C18 C17 C20A 87.7(11) . . ?
C19 C17 C9 117.9(4) . . ?
C19 C17 C18A 60.1(5) . . ?
C19 C17 C19A 39.1(6) . . ?
C19 C17 C20A 126.9(10) . . ?
C19 C17 C18 97.9(5) . . ?
C20 C17 C9 115.7(9) . . ?
C20 C17 C18A 82.1(9) . . ?
C20 C17 C19A 125.0(10) . . ?
C20 C17 C20A 15.2(15) . . ?
C20 C17 C18 101.1(9) . . ?
C20 C17 C19 117.0(9) . . ?
C22 C21 N1 119.7(3) . . ?
C26 C21 N1 118.0(3) . . ?
C26 C21 C22 122.3(3) . . ?
H22 C22 C21 120.54(17) . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 H22 120.54(17) . . ?
H23 C23 C22 119.98(17) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 119.98(18) . . ?
C25 C24 C23 122.5(3) . . ?
C32 C24 C23 117.9(3) . . ?
C32 C24 C25 119.6(2) . . ?
C26 C25 C24 118.4(3) . . ?
C30 C25 C24 122.4(3) . . ?
C30 C25 C26 119.2(3) . . ?
C25 C26 C21 117.7(3) . . ?
C27 C26 C21 124.1(3) . . ?
C27 C26 C25 118.2(3) . . ?
H27 C27 C26 118.96(17) . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 118.96(18) . . ?
H28 C28 C27 120.39(18) . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28 120.39(17) . . ?
H29 C29 C28 119.84(17) . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.84(17) . . ?
C29 C30 C25 120.8(3) . . ?
C31 C30 C25 120.0(3) . . ?
C31 C30 C29 119.2(3) . . ?
N2 C31 O2 120.3(3) . . ?
C30 C31 O2 123.0(3) . . ?
C30 C31 N2 116.7(3) . . ?
N2 C32 O1 119.4(3) . . ?
C24 C32 O1 124.7(3) . . ?
C24 C32 N2 115.9(2) . . ?
C34 C33 N2 119.5(3) . . ?
C38 C33 N2 117.6(2) . . ?
C38 C33 C34 122.9(3) . . ?
C35 C34 C33 117.7(3) . . ?
C39 C34 C33 122.5(2) . . ?
C39 C34 C35 119.8(3) . . ?
H35 C35 C34 119.61(19) . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.61(18) . . ?
H36 C36 C35 119.97(18) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.97(19) . . ?
H37 C37 C36 119.21(19) . . ?
C38 C37 C36 121.6(3) . . ?
C38 C37 H37 119.2(2) . . ?
C37 C38 C33 116.9(3) . . ?
C42 C38 C33 122.9(3) . . ?
C42 C38 C37 120.2(3) . . ?
H39 C39 C34 107.95(15) . . ?
C40 C39 C34 112.6(3) . . ?
C40 C39 H39 107.95(18) . . ?
C41 C39 C34 109.5(2) . . ?
C41 C39 H39 107.95(17) . . ?
C41 C39 C40 110.7(3) . . ?
H40a C40 C39 109.5 . . ?
H40b C40 C39 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 C39 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 C39 109.5 . . ?
H41b C41 C39 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C39 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42 C42 C38 108.36(16) . . ?
H42a C42 C38 105.99(16) . . ?
H42a C42 H42 35.1 . . ?
C43A C42 C38 110.0(3) . . ?
C43A C42 H42 108.4(3) . . ?
C43A C42 H42a 76.9(3) . . ?
C44A C42 C38 111.8(3) . . ?
C44A C42 H42 108.4(2) . . ?
C44A C42 H42a 135.5(2) . . ?
C44A C42 C43A 109.8(3) . . ?
C43 C42 C38 116.7(7) . . ?
C43 C42 H42 128.6(7) . . ?
C43 C42 H42a 106.0(9) . . ?
C43 C42 C43A 33.7(9) . . ?
C43 C42 C44A 77.2(10) . . ?
C44 C42 C38 108.6(7) . . ?
C44 C42 H42 72.1(7) . . ?
C44 C42 H42a 106.0(7) . . ?
C44 C42 C43A 138.7(7) . . ?
C44 C42 C44A 40.0(7) . . ?
C44 C42 C43 112.9(11) . . ?
H18a C18A C17 109.5 . . ?
H18b C18A C17 109.5 . . ?
H18b C18A H18a 109.5 . . ?
H18c C18A C17 109.5 . . ?
H18c C18A H18a 109.5 . . ?
H18c C18A H18b 109.5 . . ?
H19a C19A C17 109.5 . . ?
H19b C19A C17 109.5 . . ?
H19b C19A H19a 109.5 . . ?
H19c C19A C17 109.5 . . ?
H19c C19A H19a 109.5 . . ?
H19c C19A H19b 109.5 . . ?
H20a C20A C17 109.5 . . ?
H20b C20A C17 109.5 . . ?
H20b C20A H20a 109.5 . . ?
H20c C20A C17 109.5 . . ?
H20c C20A H20a 109.5 . . ?
H20c C20A H20b 109.5 . . ?
H43a C43A C42 109.5 . . ?
H43b C43A C42 109.5 . . ?
H43b C43A H43a 109.5 . . ?
H43c C43A C42 109.5 . . ?
H43c C43A H43a 109.5 . . ?
H43c C43A H43b 109.5 . . ?
H44a C44A C42 109.5 . . ?
H44b C44A C42 109.5 . . ?
H44b C44A H44a 109.5 . . ?
H44c C44A C42 109.5 . . ?
H44c C44A H44a 109.5 . . ?
H44c C44A H44b 109.5 . . ?
H18d C18 C17 109.5 . . ?
H18e C18 C17 109.5 . . ?
H18e C18 H18d 109.5 . . ?
H18f C18 C17 109.5 . . ?
H18f C18 H18d 109.5 . . ?
H18f C18 H18e 109.5 . . ?
H19d C19 C17 109.5 . . ?
H19e C19 C17 109.5 . . ?
H19e C19 H19d 109.5 . . ?
H19f C19 C17 109.5 . . ?
H19f C19 H19d 109.5 . . ?
H19f C19 H19e 109.5 . . ?
H20d C20 C17 109.5 . . ?
H20e C20 C17 109.5 . . ?
H20e C20 H20d 109.5 . . ?
H20f C20 C17 109.5 . . ?
H20f C20 H20d 109.5 . . ?
H20f C20 H20e 109.5 . . ?
H43d C43 C42 109.5 . . ?
H43e C43 C42 109.5 . . ?
H43e C43 H43d 109.5 . . ?
H43f C43 C42 109.5 . . ?
H43f C43 H43d 109.5 . . ?
H43f C43 H43e 109.5 . . ?
H44d C44 C42 109.5 . . ?
H44e C44 C42 109.5 . . ?
H44e C44 H44d 109.5 . . ?
H44f C44 C42 109.5 . . ?
H44f C44 H44d 109.5 . . ?
H44f C44 H44e 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C32 N2 C31 -174.2(3) . . . . ?
O1 C32 N2 C33 8.4(3) . . . . ?
O1 C32 C24 C23 -5.6(4) . . . . ?
O1 C32 C24 C25 173.5(3) . . . . ?
O2 C31 N2 C32 178.8(3) . . . . ?
O2 C31 N2 C33 -3.8(3) . . . . ?
O2 C31 C30 C25 176.1(3) . . . . ?
O2 C31 C30 C29 -2.5(3) . . . . ?
N1 C1 C2 C3 176.5(3) . . . . ?
N1 C1 C6 C5 -177.9(2) . . . . ?
N1 C1 C6 C7 0.7(3) . . . . ?
N1 C12 C7 C6 0.6(3) . . . . ?
N1 C12 C7 C8 179.6(2) . . . . ?
N1 C12 C11 C10 -179.2(3) . . . . ?
N1 C21 C22 C23 178.6(3) . . . . ?
N1 C21 C26 C25 -175.2(2) . . . . ?
N1 C21 C26 C27 4.4(3) . . . . ?
N2 C31 C30 C25 -4.2(3) . . . . ?
N2 C31 C30 C29 177.2(3) . . . . ?
N2 C32 C24 C23 173.8(3) . . . . ?
N2 C32 C24 C25 -7.1(3) . . . . ?
N2 C33 C34 C35 177.1(3) . . . . ?
N2 C33 C34 C39 -3.8(3) . . . . ?
N2 C33 C38 C37 -176.9(3) . . . . ?
N2 C33 C38 C42 3.6(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C6 C5 C4 1.5(3) . . . . ?
C1 C6 C7 C8 -179.7(2) . . . . ?
C1 C6 C7 C12 -0.8(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C4 C13 -176.2(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C13 C14 -55.3(3) . . . . ?
C3 C4 C13 C15 65.5(3) . . . . ?
C3 C4 C13 C16 -174.8(3) . . . . ?
C4 C5 C6 C7 -176.7(2) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
C5 C6 C7 C12 177.6(3) . . . . ?
C6 C7 C8 C9 179.0(4) . . . . ?
C6 C7 C12 C11 179.3(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C7 C8 C9 C17 -179.8(4) . . . . ?
C7 C12 C11 C10 2.3(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C8 C9 C17 C18A 115.6(5) . . . . ?
C8 C9 C17 C19A -139.3(8) . . . . ?
C8 C9 C17 C20A 14.3(11) . . . . ?
C8 C9 C17 C18 -78.1(4) . . . . ?
C8 C9 C17 C19 176.1(6) . . . . ?
C8 C9 C17 C20 30.5(10) . . . . ?
C9 C10 C11 C12 -1.8(4) . . . . ?
C21 C22 C23 C24 -3.3(3) . . . . ?
C21 C26 C25 C24 -3.7(3) . . . . ?
C21 C26 C25 C30 176.2(3) . . . . ?
C21 C26 C27 C28 -177.6(3) . . . . ?
C22 C23 C24 C25 2.2(3) . . . . ?
C22 C23 C24 C32 -178.7(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C23 C24 C25 C30 -178.5(3) . . . . ?
C24 C25 C26 C27 176.7(3) . . . . ?
C24 C25 C30 C29 -178.1(3) . . . . ?
C24 C25 C30 C31 3.3(3) . . . . ?
C25 C26 C27 C28 2.1(3) . . . . ?
C25 C30 C29 C28 0.9(3) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 -2.4(4) . . . . ?
C28 C29 C30 C31 179.4(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C33 C34 C39 C40 115.3(3) . . . . ?
C33 C34 C39 C41 -121.1(3) . . . . ?
C33 C38 C37 C36 -1.3(3) . . . . ?
C33 C38 C42 C43A -107.2(4) . . . . ?
C33 C38 C42 C44A 130.5(3) . . . . ?
C33 C38 C42 C43 -143.3(12) . . . . ?
C33 C38 C42 C44 87.8(8) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C36 C37 C38 C42 178.1(3) . . . . ?
C37 C38 C42 C43A 73.4(4) . . . . ?
C37 C38 C42 C44A -48.9(4) . . . . ?
C37 C38 C42 C43 37.3(12) . . . . ?
C37 C38 C42 C44 -91.6(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.520
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
